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Volumn 2012, Issue , 2012, Pages

Exploring multiple potential energy surfaces: Photochemistry of small carbonyl compounds

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EID: 84855222240     PISSN: 16877985     EISSN: 16877993     Source Type: Journal    
DOI: 10.1155/2012/268124     Document Type: Review
Times cited : (23)

References (158)
  • 1
    • 0030352943 scopus 로고    scopus 로고
    • Potential energy surface crossings in organic photochemistry
    • Bernardi F., Olivucci M., Robb M. A., Potential energy surface crossings in organic photochemistry Chemical Society Reviews 1996 25 5 321 328
    • (1996) Chemical Society Reviews , vol.25 , Issue.5 , pp. 321-328
    • Bernardi, F.1    Olivucci, M.2    Robb, M.A.3
  • 2
    • 0001294195 scopus 로고    scopus 로고
    • Conical Intersections: Diabolical and Often Misunderstood
    • Yarkony D. R., Conical intersections: diabolical and often misunderstood Accounts of Chemical Research 1998 31 8 511 518 (Pubitemid 128474591)
    • (1998) Accounts of Chemical Research , vol.31 , Issue.8 , pp. 511-518
    • Yarkony, D.R.1
  • 3
    • 0037742151 scopus 로고    scopus 로고
    • Two-state reactivity as a new concept in organometallic chemistry
    • Schrder D., Shaik S., Schwarz H., Two-state reactivity as a new concept in organometallic chemistry Accounts of Chemical Research 2000 33 3 139 145
    • (2000) Accounts of Chemical Research , vol.33 , Issue.3 , pp. 139-145
    • Schrder, D.1    Shaik, S.2    Schwarz, H.3
  • 4
    • 0036202338 scopus 로고    scopus 로고
    • Excited-state hydrogen detachment and hydrogen transfer driven by repulsive 1 states: A new paradigm for nonradiative decay in aromatic biomolecules
    • Sobolewski A. L., Domcke W., Dedonder-Lardeux C., Jouvet C., Excited-state hydrogen detachment and hydrogen transfer driven by repulsive 1 states: a new paradigm for nonradiative decay in aromatic biomolecules Physical Chemistry Chemical Physics 2002 4 7 1093 1100
    • (2002) Physical Chemistry Chemical Physics , vol.4 , Issue.7 , pp. 1093-1100
    • Sobolewski, A.L.1    Domcke, W.2    Dedonder-Lardeux, C.3    Jouvet, C.4
  • 5
    • 0037267025 scopus 로고    scopus 로고
    • Spin forbidden chemical reactions of transition metal compounds. New ideas and new computational challenges
    • Poli R., Harvey J. N., Spin forbidden chemical reactions of transition metal compounds. New ideas and new computational challenges Chemical Society Reviews 2003 32 1 1 8
    • (2003) Chemical Society Reviews , vol.32 , Issue.1 , pp. 1-8
    • Poli, R.1    Harvey, J.N.2
  • 6
    • 34248189488 scopus 로고    scopus 로고
    • Isomerization through conical intersections
    • DOI 10.1146/annurev.physchem.57.032905.104612
    • Levine B. G., Martnez T. J., Isomerization through conical intersections Annual Review of Physical Chemistry 2007 58 613 634 (Pubitemid 46877603)
    • (2007) Annual Review of Physical Chemistry , vol.58 , pp. 613-634
    • Levine, B.G.1    Martinez, T.J.2
  • 7
    • 79955517601 scopus 로고    scopus 로고
    • Future perspectives of nonadiabatic chemical dynamics
    • Nanbu S., Ishida T., Nakamura H., Future perspectives of nonadiabatic chemical dynamics Chemical Science 2010 1 663 674
    • (2010) Chemical Science , vol.1 , pp. 663-674
    • Nanbu, S.1    Ishida, T.2    Nakamura, H.3
  • 8
    • 5244329379 scopus 로고
    • Determination of the lowest energy point on the crossing seam between two potential surfaces using the energy gradient
    • Koga N., Morokuma K., Determination of the lowest energy point on the crossing seam between two potential surfaces using the energy gradient Chemical Physics Letters 1985 119 5 371 374
    • (1985) Chemical Physics Letters , vol.119 , Issue.5 , pp. 371-374
    • Koga, N.1    Morokuma, K.2
  • 9
    • 2442594017 scopus 로고
    • On the intersection of two potential energy surfaces of the same symmetry. Systematic characterization using a Lagrange multiplier constrained procedure
    • Manaa M. R., Yarkony D. R., On the intersection of two potential energy surfaces of the same symmetry. Systematic characterization using a Lagrange multiplier constrained procedure The Journal of Chemical Physics 1993 99 7 5251 5256
    • (1993) The Journal of Chemical Physics , vol.99 , Issue.7 , pp. 5251-5256
    • Manaa, M.R.1    Yarkony, D.R.2
  • 10
    • 0000649754 scopus 로고    scopus 로고
    • A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces
    • Anglada J. M., Bofill J. M., A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces Journal of Computational Chemistry 1997 18 8 992 1003 (Pubitemid 127596024)
    • (1997) Journal of Computational Chemistry , vol.18 , Issue.8 , pp. 992-1003
    • Anglada, J.M.1    Bofill, J.M.2
  • 11
    • 43949151212 scopus 로고
    • A direct method for the location of the lowest energy point on a potential surface crossing
    • Bearpark M. J., Robb M. A., Bernhard Schlegel H., A direct method for the location of the lowest energy point on a potential surface crossing Chemical Physics Letters 1994 223 3 269 274
    • (1994) Chemical Physics Letters , vol.223 , Issue.3 , pp. 269-274
    • Bearpark, M.J.1    Robb, M.A.2    Bernhard Schlegel, H.3
  • 13
    • 2442570089 scopus 로고    scopus 로고
    • The photoisomerization mechanism of azobenzene: A semiclassical simulation of nonadiabatic dynamics
    • Ciminelli C., Granucci G., Persico M., The photoisomerization mechanism of azobenzene: a semiclassical simulation of nonadiabatic dynamics Chemistry 2004 10 9 2327 2341
    • (2004) Chemistry , vol.10 , Issue.9 , pp. 2327-2341
    • Ciminelli, C.1    Granucci, G.2    Persico, M.3
  • 14
    • 38749087611 scopus 로고    scopus 로고
    • Optimizing conical intersections without derivative coupling vectors: Application to multistate multireference second-order perturbation theory (MS-CASPT2)
    • DOI 10.1021/jp0761618
    • Levine B. G., Coe J. D., Martnez T. J., Optimizing conical intersections without derivative coupling vectors: application to multistate multireference second-order perturbation theory (MS-CASPT2) Journal of Physical Chemistry B 2008 112 2 405 413 (Pubitemid 351184614)
    • (2008) Journal of Physical Chemistry B , vol.112 , Issue.2 , pp. 405-413
    • Levine, B.G.1    Coe, J.D.2    Martinez, T.J.3
  • 15
    • 36448971286 scopus 로고    scopus 로고
    • Comparison of algorithms for conical intersection optimisation using semiempirical methods
    • Keal T. W., Koslowski A., Thiel W., Comparison of algorithms for conical intersection optimisation using semiempirical methods Theoretical Chemistry Accounts 2007 118 5-6 837 844
    • (2007) Theoretical Chemistry Accounts , vol.118 , Issue.56 , pp. 837-844
    • Keal, T.W.1    Koslowski, A.2    Thiel, W.3
  • 16
    • 77952334627 scopus 로고    scopus 로고
    • Updated branching plane for finding conical intersections without coupling derivative vectors
    • Maeda S., Ohno K., Morokuma K., Updated branching plane for finding conical intersections without coupling derivative vectors Journal of Chemical Theory and Computation 2010 6 5 1538 1545
    • (2010) Journal of Chemical Theory and Computation , vol.6 , Issue.5 , pp. 1538-1545
    • Maeda, S.1    Ohno, K.2    Morokuma, K.3
  • 17
    • 0342415826 scopus 로고
    • Structure of transition states in organic reactions. General theory and an application to the cyclobutene-butadiene isomerization using a semiempirical molecular orbital method
    • McIver J. W. Jr., Komornicki A., Structure of transition states in organic reactions. General theory and an application to the cyclobutene- butadiene isomerization using a semiempirical molecular orbital method Journal of the American Chemical Society 1972 94 8 2625 2633
    • (1972) Journal of the American Chemical Society , vol.94 , Issue.8 , pp. 2625-2633
    • McIver, Jr.J.W.1    Komornicki, A.2
  • 18
    • 0000383501 scopus 로고
    • Efficient determination and characterization of transition states using ab-initio methods
    • Komornicki A., Ishida K., Morokuma K., Ditchfield R., Conrad M., Efficient determination and characterization of transition states using ab-initio methods Chemical Physics Letters 1977 45 3 595 602
    • (1977) Chemical Physics Letters , vol.45 , Issue.3 , pp. 595-602
    • Komornicki, A.1    Ishida, K.2    Morokuma, K.3    Ditchfield, R.4    Conrad, M.5
  • 19
    • 84986439201 scopus 로고
    • Optimization of equilibrium geometries and transition structures
    • Schlegel H. B., Optimization of equilibrium geometries and transition structures Journal of Computational Chemistry 1982 3 2 214 218
    • (1982) Journal of Computational Chemistry , vol.3 , Issue.2 , pp. 214-218
    • Schlegel, H.B.1
  • 20
    • 0001039063 scopus 로고    scopus 로고
    • Methods for optimizing large molecules. II. Quadratic search
    • Farkas Schlegel H. B., Methods for optimizing large molecules. II. Quadratic search Journal of Chemical Physics 1999 111 24 10806 10814 (Pubitemid 129585449)
    • (1999) Journal of Chemical Physics , vol.111 , Issue.24 , pp. 10806-10814
    • Farkas, O.1    Schlegel, H.B.2
  • 22
    • 0002077637 scopus 로고
    • Geometry optimization by direct inversion in the iterative subspace
    • Csszr P., Pulay P., Geometry optimization by direct inversion in the iterative subspace Journal of Molecular Structure 1984 114 1-2 31 34
    • (1984) Journal of Molecular Structure , vol.114 , Issue.12 , pp. 31-34
    • Csszr, P.1    Pulay, P.2
  • 24
    • 0042061008 scopus 로고    scopus 로고
    • Exploring potential energy surfaces for chemical reactions: An overview of some practical methods
    • Schlegel H. B., Exploring potential energy surfaces for chemical reactions: an overview of some practical methods Journal of Computational Chemistry 2003 24 12 1514 1527
    • (2003) Journal of Computational Chemistry , vol.24 , Issue.12 , pp. 1514-1527
    • Schlegel, H.B.1
  • 27
    • 0001149392 scopus 로고
    • The synchronous-transit method for determining reaction pathways and locating molecular transition states
    • Halgren T. A., Lipscomb W. N., The synchronous-transit method for determining reaction pathways and locating molecular transition states Chemical Physics Letters 1977 49 2 225 232
    • (1977) Chemical Physics Letters , vol.49 , Issue.2 , pp. 225-232
    • Halgren, T.A.1    Lipscomb, W.N.2
  • 29
    • 0000603016 scopus 로고
    • A method for determining reaction paths in large molecules: Application to myoglobin
    • Elber R., Karplus M., A method for determining reaction paths in large molecules: application to myoglobin Chemical Physics Letters 1987 139 5 375 380
    • (1987) Chemical Physics Letters , vol.139 , Issue.5 , pp. 375-380
    • Elber, R.1    Karplus, M.2
  • 30
    • 0034513054 scopus 로고    scopus 로고
    • Climbing image nudged elastic band method for finding saddle points and minimum energy paths
    • DOI 10.1063/1.1329672
    • Henkelman G., Uberuaga B. P., Jnsson H., Climbing image nudged elastic band method for finding saddle points and minimum energy paths Journal of Chemical Physics 2000 113 22 9901 9904 (Pubitemid 32076883)
    • (2000) Journal of Chemical Physics , vol.113 , Issue.22 , pp. 9901-9904
    • Henkelman, G.1    Uberuaga, B.P.2    Jonsson, H.3
  • 31
    • 0036696910 scopus 로고    scopus 로고
    • String method for the study of rare events
    • Ren W., Vanden-Eijnden E., String method for the study of rare events Physical Review B 2002 66 5
    • (2002) Physical Review B , vol.66 , Issue.5
    • Ren, W.1    Vanden-Eijnden, E.2
  • 32
    • 2442486484 scopus 로고    scopus 로고
    • A growing string method for determining transition states: Comparison to the nudged elastic band and string methods
    • Peters B., Heyden A., Bell A. T., Chakraborty A., A growing string method for determining transition states: comparison to the nudged elastic band and string methods Journal of Chemical Physics 2004 120 17 7877 7886
    • (2004) Journal of Chemical Physics , vol.120 , Issue.17 , pp. 7877-7886
    • Peters, B.1    Heyden, A.2    Bell, A.T.3    Chakraborty, A.4
  • 33
    • 14544268134 scopus 로고    scopus 로고
    • 2, and alanine dipeptide
    • DOI 10.1016/j.cplett.2005.01.068, PII S0009261405000977
    • Maeda S., Ohno K., A new approach for finding a transition state connecting a reactant and a product without initial guess: applications of the scaled hypersphere search method to isomerization reactions of HCN, (H 2 O) 2, and alanine dipeptide Chemical Physics Letters 2005 404 13 95 99 (Pubitemid 40297900)
    • (2005) Chemical Physics Letters , vol.404 , Issue.1-3 , pp. 95-99
    • Maeda, S.1    Ohno, K.2
  • 34
    • 34547647950 scopus 로고    scopus 로고
    • Conversion pathways between a fullerene and a ring among C 20 clusters by a sphere contracting walk method: Remarkable difference in local potential energy landscapes around the fullerene and the ring
    • Maeda S., Ohno K., Conversion pathways between a fullerene and a ring among C 20 clusters by a sphere contracting walk method: remarkable difference in local potential energy landscapes around the fullerene and the ring Journal of Chemical Physics 2006 124 17
    • (2006) Journal of Chemical Physics , vol.124 , Issue.17
    • Maeda, S.1    Ohno, K.2
  • 37
    • 77952343449 scopus 로고    scopus 로고
    • Dual grid methods for finding the reaction path on reduced potential energy surfaces
    • Burger S. K., Ayers P. W., Dual grid methods for finding the reaction path on reduced potential energy surfaces Journal of Chemical Theory and Computation 2010 6 5 1490 1497
    • (2010) Journal of Chemical Theory and Computation , vol.6 , Issue.5 , pp. 1490-1497
    • Burger, S.K.1    Ayers, P.W.2
  • 38
    • 0000560754 scopus 로고
    • Gradient extremals and steepest descent lines on potential energy surfaces
    • Sun J. Q., Ruedenberg K., Gradient extremals and steepest descent lines on potential energy surfaces The Journal of Chemical Physics 1993 98 12 9707 9714
    • (1993) The Journal of Chemical Physics , vol.98 , Issue.12 , pp. 9707-9714
    • Sun, J.Q.1    Ruedenberg, K.2
  • 39
    • 0000570910 scopus 로고    scopus 로고
    • 2CO potential energy surface
    • Bondensgrd K., Jensen F., Gradient extremal bifurcation and turning points: an application to the H 2 CO potential energy surface Journal of Chemical Physics 1996 104 20 8025 8031 (Pubitemid 126715123)
    • (1996) Journal of Chemical Physics , vol.104 , Issue.20 , pp. 8025-8031
    • Bondensgard, K.1    Jensen, F.2
  • 40
    • 0001407648 scopus 로고    scopus 로고
    • Searching for saddle points of potential energy surfaces by following a reduced gradient
    • Quapp W., Hirsch M., Imig O., Heidrich D., Searching for saddle points of potential energy surfaces by following a reduced gradient Journal of Computational Chemistry 1998 19 9 1087 1100
    • (1998) Journal of Computational Chemistry , vol.19 , Issue.9 , pp. 1087-1100
    • Quapp, W.1    Hirsch, M.2    Imig, O.3    Heidrich, D.4
  • 41
    • 0034704849 scopus 로고    scopus 로고
    • Predicting unexpected chemical reactions by isopotential searching
    • Irikura K. K., Johnson R. D., Predicting unexpected chemical reactions by isopotential searching Journal of Physical Chemistry A 2000 104 11 2191 2194
    • (2000) Journal of Physical Chemistry A , vol.104 , Issue.11 , pp. 2191-2194
    • Irikura, K.K.1    Johnson, R.D.2
  • 42
    • 0037080723 scopus 로고    scopus 로고
    • Predicting unimolecular chemical reactions: Chemical flooding
    • DOI 10.1063/1.1427722
    • Mller E. M., de Meijere A., Grubmller H., Predicting unimolecular chemical reactions: chemical flooding Journal of Chemical Physics 2002 116 3 897 905 (Pubitemid 34091394)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.3 , pp. 897-905
    • Muller, E.M.1    De Meijere, A.2    Grubmuller, H.3
  • 43
    • 0347131010 scopus 로고    scopus 로고
    • A scaled hypersphere search method for the topography of reaction pathways on the potential energy surface
    • Ohno K., Maeda S., A scaled hypersphere search method for the topography of reaction pathways on the potential energy surface Chemical Physics Letters 2004 384 46 277 282
    • (2004) Chemical Physics Letters , vol.384 , Issue.46 , pp. 277-282
    • Ohno, K.1    Maeda, S.2
  • 44
    • 22744435441 scopus 로고    scopus 로고
    • Global mapping of equilibrium and transition structures on potential energy surfaces by the scaled hypersphere search method: Applications to ab initio surfaces of formaldehyde and propyne molecules
    • DOI 10.1021/jp0513162
    • Maeda S., Ohno K., Global mapping of equilibrium and transition structures on potential energy surfaces by the scaled hypersphere search method: applications to ab initio surfaces of formaldehyde and propyne molecules Journal of Physical Chemistry A 2005 109 25 5742 5753 (Pubitemid 41027894)
    • (2005) Journal of Physical Chemistry A , vol.109 , Issue.25 , pp. 5742-5753
    • Maeda, S.1    Ohno, K.2
  • 45
    • 33746885469 scopus 로고    scopus 로고
    • Global reaction route mapping on potential energy surfaces of formaldehyde, formic acid, and their metal-substituted analogues
    • DOI 10.1021/jp061149l
    • Ohno K., Maeda S., Global reaction route mapping on potential energy surfaces of formaldehyde, formic acid, and their metal-substituted analogues Journal of Physical Chemistry A 2006 110 28 8933 8941 (Pubitemid 44187396)
    • (2006) Journal of Physical Chemistry A , vol.110 , Issue.28 , pp. 8933-8941
    • Ohno, K.1    Maeda, S.2
  • 46
    • 77954238987 scopus 로고    scopus 로고
    • Communications: A systematic method for locating transition structures of A+B→X type reactions
    • Maeda S., Morokuma K., Communications: a systematic method for locating transition structures of A+B→X type reactions Journal of Chemical Physics 2010 132 24
    • (2010) Journal of Chemical Physics , vol.132 , Issue.24
    • Maeda, S.1    Morokuma, K.2
  • 47
    • 78651395808 scopus 로고    scopus 로고
    • Finding reaction pathways for multicomponent reactions: The passerini reaction is a four-component reaction
    • Maeda S., Komagawa S., Uchiyama M., Morokuma K., Finding reaction pathways for multicomponent reactions: the passerini reaction is a four-component reaction Angewandte Chemie 2011 50 3 644 649
    • (2011) Angewandte Chemie , vol.50 , Issue.3 , pp. 644-649
    • Maeda, S.1    Komagawa, S.2    Uchiyama, M.3    Morokuma, K.4
  • 48
    • 80051639102 scopus 로고    scopus 로고
    • Finding reaction pathways of type A + B → X: Toward systematic prediction of reaction mechanisms
    • Maeda S., Morokuma K., Finding reaction pathways of type A + B → X: toward systematic prediction of reaction mechanisms Journal of Chemical Theory and Computation 2011 7 8 2335 2345
    • (2011) Journal of Chemical Theory and Computation , vol.7 , Issue.8 , pp. 2335-2345
    • Maeda, S.1    Morokuma, K.2
  • 49
    • 63149158305 scopus 로고    scopus 로고
    • Automated global mapping of minimal energy points on seams of crossing by the anharmonic downward distortion following method: A case study of H 2 CO
    • Maeda S., Ohno K., Morokuma K., Automated global mapping of minimal energy points on seams of crossing by the anharmonic downward distortion following method: a case study of H 2 CO Journal of Physical Chemistry A 2009 113 9 1704 1710
    • (2009) Journal of Physical Chemistry A , vol.113 , Issue.9 , pp. 1704-1710
    • Maeda, S.1    Ohno, K.2    Morokuma, K.3
  • 50
    • 79955519615 scopus 로고    scopus 로고
    • Finding minimum structures on the seam of crossing in reactions of type A + B → X: Exploration of nonadiabatic ignition pathways of unsaturated hydrocarbons
    • Maeda S., Saito R., Morokuma K., Finding minimum structures on the seam of crossing in reactions of type A + B → X: exploration of nonadiabatic ignition pathways of unsaturated hydrocarbons Journal of Physical Chemistry Letters 2011 2 8 852 857
    • (2011) Journal of Physical Chemistry Letters , vol.2 , Issue.8 , pp. 852-857
    • Maeda, S.1    Saito, R.2    Morokuma, K.3
  • 51
    • 77953729875 scopus 로고    scopus 로고
    • A theoretical study on the photodissociation of acetone: Insight into the slow intersystem crossing and exploration of nonadiabatic pathways to the ground state
    • Maeda S., Ohno K., Morokuma K., A theoretical study on the photodissociation of acetone: insight into the slow intersystem crossing and exploration of nonadiabatic pathways to the ground state Journal of Physical Chemistry Letters 2010 1 12 1841 1845
    • (2010) Journal of Physical Chemistry Letters , vol.1 , Issue.12 , pp. 1841-1845
    • Maeda, S.1    Ohno, K.2    Morokuma, K.3
  • 52
    • 0004465903 scopus 로고
    • A formulation of the reaction coordinate
    • Fukui K., A formulation of the reaction coordinate Journal of Physical Chemistry 1970 74 23 4161
    • (1970) Journal of Physical Chemistry , vol.74 , Issue.23 , pp. 4161
    • Fukui, K.1
  • 53
    • 36749113125 scopus 로고
    • The intrinsic reaction coordinate. An ab initio calculation for HNC→HCN and H - + CH4→CH 4 + H - + C
    • Ishida K., Morokuma K., Komornicki A., The intrinsic reaction coordinate. An ab initio calculation for HNC→HCN and H - + CH4→CH 4 + H - The Journal of Chemical Physics 1976 66 5 2153 2156
    • (1976) The Journal of Chemical Physics , vol.66 , Issue.5 , pp. 2153-2156
    • Ishida, K.1    Morokuma, K.2    Komornicki, A.3
  • 54
    • 0003067207 scopus 로고
    • Location of saddle points and minimum energy paths by a constrained simplex optimization procedure
    • Mller K., Brown L. D., Location of saddle points and minimum energy paths by a constrained simplex optimization procedure Theoretica Chimica Acta 1979 53 1 75 93
    • (1979) Theoretica Chimica Acta , vol.53 , Issue.1 , pp. 75-93
    • Mller, K.1    Brown, L.D.2
  • 55
  • 57
    • 26844543065 scopus 로고    scopus 로고
    • Using Hessian updating to increase the efficiency of a Hessian based predictor-corrector reaction path following method
    • Hratchian H. P., Schlegel H. B., Using Hessian updating to increase the efficiency of a Hessian based predictor-corrector reaction path following method Journal of Chemical Theory and Computation 2005 1 1 61 69
    • (2005) Journal of Chemical Theory and Computation , vol.1 , Issue.1 , pp. 61-69
    • Hratchian, H.P.1    Schlegel, H.B.2
  • 58
    • 34250379559 scopus 로고    scopus 로고
    • 8: Exploration on ab initio potential energy surfaces by the scaled hypersphere search method
    • DOI 10.1021/jp070606a
    • Maeda S., Ohno K., Structures of water octamers (H 2 O) 8: exploration on ab initio potential energy surfaces by the scaled hypersphere search method Journal of Physical Chemistry A 2007 111 20 4527 4534 (Pubitemid 46910805)
    • (2007) Journal of Physical Chemistry A , vol.111 , Issue.20 , pp. 4527-4534
    • Maeda, S.1    Ohno, K.2
  • 59
    • 84855243519 scopus 로고    scopus 로고
    • MOLPRO, version 2006.1, a package of ab initio programs
    • Werner H.-J., Knowles P. J., Manby F. R.,. MOLPRO, version 2006.1, a package of ab initio programs, http://www.molpro.net
    • Werner, H.-J.1    Knowles, P.J.2    Manby, F.R.3
  • 61
    • 25544461214 scopus 로고
    • Photodissociation of the formaldehyde molecule: Does it or doesn't it?
    • Gelbart W. M., Elert M. L., Heller D. F., Photodissociation of the formaldehyde molecule: does it or doesn't it? Chemical Reviews 1980 80 5 403 416
    • (1980) Chemical Reviews , vol.80 , Issue.5 , pp. 403-416
    • Gelbart, W.M.1    Elert, M.L.2    Heller, D.F.3
  • 65
    • 34249937946 scopus 로고    scopus 로고
    • A spectroscopist's view of energy states, energy transfers, and chemical reactions
    • DOI 10.1146/annurev.physchem.58.032806.104610
    • Moore C. B., A spectroscopist's view of energy states, energy transfers, and chemical reactions Annual Review of Physical Chemistry 2007 58 1 33 (Pubitemid 46877583)
    • (2007) Annual Review of Physical Chemistry , vol.58 , pp. 1-33
    • Moore, C.B.1
  • 66
    • 49649134891 scopus 로고
    • Theoretical studies of carbonyl photochemistry. I. ab initio potential energy surfaces for the photodissociation H 2 CO→H + HCO
    • Hayes D. M., Morokuma K., Theoretical studies of carbonyl photochemistry. I. ab initio potential energy surfaces for the photodissociation H 2 CO→H + HCO Chemical Physics Letters 1972 12 4 539 543
    • (1972) Chemical Physics Letters , vol.12 , Issue.4 , pp. 539-543
    • Hayes, D.M.1    Morokuma, K.2
  • 67
    • 36749112869 scopus 로고
    • Photodissociation of formaldehyde-4: Potential energy surfaces for H 2 CO → H 2 + CO
    • Jaffe R. L., Hayes D. M., Morokuma K., Photodissociation of formaldehyde-4: potential energy surfaces for H 2 CO → H 2 + CO The Journal of Chemical Physics 1974 60 12 5108 5109
    • (1974) The Journal of Chemical Physics , vol.60 , Issue.12 , pp. 5108-5109
    • Jaffe, R.L.1    Hayes, D.M.2    Morokuma, K.3
  • 69
    • 0009635982 scopus 로고
    • MCSCF potential energy surface for photodissociation of formaldehyde
    • Jaffe R. L., Morokuma K., MCSCF potential energy surface for photodissociation of formaldehyde The Journal of Chemical Physics 1976 64 12 4881 4886
    • (1976) The Journal of Chemical Physics , vol.64 , Issue.12 , pp. 4881-4886
    • Jaffe, R.L.1    Morokuma, K.2
  • 70
    • 36749111819 scopus 로고
    • The photodissociation of formaldehyde: Potential energy surface features
    • Goddard J. D., Schaefer H. F., The photodissociation of formaldehyde: potential energy surface features The Journal of Chemical Physics 1979 70 11 5117 5134
    • (1979) The Journal of Chemical Physics , vol.70 , Issue.11 , pp. 5117-5134
    • Goddard, J.D.1    Schaefer, H.F.2
  • 71
    • 0000174136 scopus 로고
    • An improved potential surface for formaldehyde
    • Handy N. C., Carter S., An improved potential surface for formaldehyde Chemical Physics Letters 1981 79 1 118 124
    • (1981) Chemical Physics Letters , vol.79 , Issue.1 , pp. 118-124
    • Handy, N.C.1    Carter, S.2
  • 72
    • 9144266529 scopus 로고
    • Rotational state distributions of H 2 and CO following the photofragmentation of formaldehyde
    • Schinke R., Rotational state distributions of H 2 and CO following the photofragmentation of formaldehyde The Journal of Chemical Physics 1986 84 3 1487 1491
    • (1986) The Journal of Chemical Physics , vol.84 , Issue.3 , pp. 1487-1491
    • Schinke, R.1
  • 73
    • 0000654956 scopus 로고
    • The photodissociation of formaldehyde: A coupled cluster study including connected triple excitations of the transition state barrier height for H 2 CO→H 2 + CO
    • Scuseria G. E., Schaefer H. F., The photodissociation of formaldehyde: a coupled cluster study including connected triple excitations of the transition state barrier height for H 2 CO→H 2 + CO The Journal of Chemical Physics 1989 90 7 3629 3636
    • (1989) The Journal of Chemical Physics , vol.90 , Issue.7 , pp. 3629-3636
    • Scuseria, G.E.1    Schaefer, H.F.2
  • 74
    • 33846190830 scopus 로고
    • Classical trajectory studies of the molecular dissociation dynamics of formaldehyde: H 2 CO→H 2 +CO
    • Chang Y. T., Minichino C., Miller W. H., Classical trajectory studies of the molecular dissociation dynamics of formaldehyde: H 2 CO→H 2 +CO The Journal of Chemical Physics 1992 96 6 4341 4355
    • (1992) The Journal of Chemical Physics , vol.96 , Issue.6 , pp. 4341-4355
    • Chang, Y.T.1    Minichino, C.2    Miller, W.H.3
  • 75
    • 0001206931 scopus 로고
    • A combined density functional and intrinsic reaction coordinate study on the ground state energy surface of H 2 CO
    • Deng L., Ziegler T., Fan L., A combined density functional and intrinsic reaction coordinate study on the ground state energy surface of H 2 CO The Journal of Chemical Physics 1993 99 5 3823 3835
    • (1993) The Journal of Chemical Physics , vol.99 , Issue.5 , pp. 3823-3835
    • Deng, L.1    Ziegler, T.2    Fan, L.3
  • 76
    • 0000514961 scopus 로고
    • Ab initio classical trajectory study of H 2 CO→H 2 +CO dissociation
    • Chen W., Hase W. L., Schlegel H. B., Ab initio classical trajectory study of H 2 CO→H 2 +CO dissociation Chemical Physics Letters 1994 228 4-5 436 442
    • (1994) Chemical Physics Letters , vol.228 , Issue.45 , pp. 436-442
    • Chen, W.1    Hase, W.L.2    Schlegel, H.B.3
  • 77
    • 0000575403 scopus 로고    scopus 로고
    • Semiempirical MNDO, AM1, and PM3 direct dynamics trajectory studies of formaldehyde unimolecular dissociation
    • Peslherbe G. H., Hase W. L., Semiempirical MNDO, AM1, and PM3 direct dynamics trajectory studies of formaldehyde unimolecular dissociation Journal of Chemical Physics 1996 104 20 7882 7894 (Pubitemid 126715107)
    • (1996) Journal of Chemical Physics , vol.104 , Issue.20 , pp. 7882-7894
    • Peslherbe, G.H.1    Hase, W.L.2
  • 78
    • 0000005677 scopus 로고    scopus 로고
    • 2+CO studied by multireference Møller-Plesset perturbation theory
    • Nakano H., Nakayama K., Hirao K., Dupuis M., Transition state barrier height for the reaction H 2 CO→H 2 +CO studied by multireference Mller-Plesset perturbation theory Journal of Chemical Physics 1997 106 12 4912 4917 (Pubitemid 126596792)
    • (1996) Journal of Chemical Physics , vol.106 , Issue.12 , pp. 4912-4917
    • Nakano, H.1    Nakayama, K.2    Hirao, K.3    Dupuis, M.4
  • 79
    • 0032221751 scopus 로고    scopus 로고
    • Stationary points on the H 2 CO potential energy surface: Dependence on theoretical level
    • Jensen F., Stationary points on the H 2 CO potential energy surface: dependence on theoretical level Theoretical Chemistry Accounts 1998 99 5 295 300
    • (1998) Theoretical Chemistry Accounts , vol.99 , Issue.5 , pp. 295-300
    • Jensen, F.1
  • 80
    • 0034227721 scopus 로고    scopus 로고
    • Barrier for the H 2 CO→H 2 +CO reaction: A discrepancy between high-level electronic structure calculations and experiment
    • Feller D., Dupuis M., Garrett B. C., Barrier for the H 2 CO→H 2 +CO reaction: a discrepancy between high-level electronic structure calculations and experiment Journal of Chemical Physics 2000 113 1 218 226
    • (2000) Journal of Chemical Physics , vol.113 , Issue.1 , pp. 218-226
    • Feller, D.1    Dupuis, M.2    Garrett, B.C.3
  • 81
    • 0034516024 scopus 로고    scopus 로고
    • 2+CO: Direct classical trajectory calculations by MP2 and density functional theory
    • DOI 10.1063/1.1323503
    • Li X., Millam J. M., Schlegel H. B., Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H 2 CO→H 2 + CO: direct classical trajectory calculations by MP2 and density functional theory Journal of Chemical Physics 2000 113 22 10062 10067 (Pubitemid 32076901)
    • (2000) Journal of Chemical Physics , vol.113 , Issue.22 , pp. 10062-10067
    • Li, X.1    Millam, J.M.2    Schlegel, H.B.3
  • 82
    • 18744373081 scopus 로고    scopus 로고
    • Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamics
    • DOI 10.1063/1.1514582
    • Schlegel H. B., Iyengar S. S., Li X., Millam J. M., Voth G. A., Scuseria G. E., Frisch M. J., Ab initio molecular dynamics: propagating the density matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamics Journal of Chemical Physics 2002 117 19 8694 8704 (Pubitemid 35457576)
    • (2002) Journal of Chemical Physics , vol.117 , Issue.19 , pp. 8694-8704
    • Schlegel, H.B.1    Iyengar, S.S.2    Li, X.3    Millam, J.M.4    Voth, G.A.5    Scuseria, G.E.6    Frisch, M.J.7
  • 83
    • 0037461508 scopus 로고    scopus 로고
    • Role of isomerization channel in unimolecular dissociation reaction H 2 CO→H 2 +CO: Ab initio global potential energy surface and classical trajectory analysis
    • Yonehara T., Kato S., Role of isomerization channel in unimolecular dissociation reaction H 2 CO→H 2 +CO: Ab initio global potential energy surface and classical trajectory analysis Journal of Chemical Physics 2003 117 24 11131 11138
    • (2003) Journal of Chemical Physics , vol.117 , Issue.24 , pp. 11131-11138
    • Yonehara, T.1    Kato, S.2
  • 85
    • 18644362279 scopus 로고    scopus 로고
    • Quasiclassical trajectory study of formaldehyde unimolecular dissociation: H 2 CO→ H 2 + CO, H + HCO
    • Zhang X., Rheinecker J. L., Bowman J. M., Quasiclassical trajectory study of formaldehyde unimolecular dissociation: H 2 CO→ H 2 + CO, H + HCO Journal of Chemical Physics 2005 122 11 8
    • (2005) Journal of Chemical Physics , vol.122 , Issue.11 , pp. 8
    • Zhang, X.1    Rheinecker, J.L.2    Bowman, J.M.3
  • 86
    • 33748249843 scopus 로고    scopus 로고
    • Quantum dynamics study on multichannel dissociation and isomerization reactions of formaldehyde
    • Yonehara T., Kato S., Quantum dynamics study on multichannel dissociation and isomerization reactions of formaldehyde Journal of Chemical Physics 2006 125 8
    • (2006) Journal of Chemical Physics , vol.125 , Issue.8
    • Yonehara, T.1    Kato, S.2
  • 87
    • 33645455674 scopus 로고    scopus 로고
    • New insights on reaction dynamics from formaldehyde photodissociation
    • Bowman J. M., Zhang X., New insights on reaction dynamics from formaldehyde photodissociation Physical Chemistry Chemical Physics 2006 8 3 321 332
    • (2006) Physical Chemistry Chemical Physics , vol.8 , Issue.3 , pp. 321-332
    • Bowman, J.M.1    Zhang, X.2
  • 89
    • 46849101793 scopus 로고    scopus 로고
    • A new global reaction route map on the potential energy surface of H 2 CO with unrestricted level
    • Maeda S., Ohno K., A new global reaction route map on the potential energy surface of H 2 CO with unrestricted level Chemical Physics Letters 2008 460 13 55 58
    • (2008) Chemical Physics Letters , vol.460 , Issue.13 , pp. 55-58
    • Maeda, S.1    Ohno, K.2
  • 91
    • 33644856101 scopus 로고    scopus 로고
    • 2CO photodissociation from two electronic states
    • DOI 10.1126/science.1123397
    • Yin H. M., Kable S. H., Zhang X., Bowman J. M., Signatures of H 2 CO photodissociation from two electronic states Science 2006 311 5766 1443 1446 (Pubitemid 43376694)
    • (2006) Science , vol.311 , Issue.5766 , pp. 1443-1446
    • Yin, H.M.1    Kable, S.H.2    Zhang, X.3    Bowman, J.M.4
  • 92
    • 0002099893 scopus 로고    scopus 로고
    • The analytic gradient for the equation-of-motion coupled-cluster energy with a reduced molecular orbital space: An application for the first excited state of formaldehyde
    • Baeck K. K., The analytic gradient for the equation-of-motion coupled-cluster energy with a reduced molecular orbital space: an application for the first excited state of formaldehyde Journal of Chemical Physics 2000 112 1 1 4
    • (2000) Journal of Chemical Physics , vol.112 , Issue.1 , pp. 1-4
    • Baeck, K.K.1
  • 93
    • 38349116497 scopus 로고    scopus 로고
    • Atmospheric photochemical loss of H and H 2 from formaldehyde: The relevance of ultrafast processes
    • Simonsen J. B., Rusteika N., Johnson M. S., Slling T. I., Atmospheric photochemical loss of H and H 2 from formaldehyde: the relevance of ultrafast processes Physical Chemistry Chemical Physics 2008 10 5 674 680
    • (2008) Physical Chemistry Chemical Physics , vol.10 , Issue.5 , pp. 674-680
    • Simonsen, J.B.1    Rusteika, N.2    Johnson, M.S.3    Slling, T.I.4
  • 94
    • 0013585908 scopus 로고
    • Evidence for a second molecular channel in the fragmentation of formaldehyde
    • Van Zee R. D., Foltz M. F., Moore C. B., Evidence for a second molecular channel in the fragmentation of formaldehyde Journal of Chemical Physics 1993 99 3 1664 1673
    • (1993) Journal of Chemical Physics , vol.99 , Issue.3 , pp. 1664-1673
    • Van Zee, R.D.1    Foltz, M.F.2    Moore, C.B.3
  • 96
    • 49049102311 scopus 로고    scopus 로고
    • Roaming atoms and radicals: A new mechanism in molecular dissociation
    • Suits A. G., Roaming atoms and radicals: a new mechanism in molecular dissociation Accounts of Chemical Research 2008 41 7 873 881
    • (2008) Accounts of Chemical Research , vol.41 , Issue.7 , pp. 873-881
    • Suits, A.G.1
  • 100
    • 34548598695 scopus 로고    scopus 로고
    • Quasiclassical trajectory calculations of acetaldehyde dissociation on a global potential energy surface indicate significant non-transition state dynamics
    • DOI 10.1021/jp074646q
    • Shepler B. C., Braams B. J., Bowman J. M., Quasiclassical trajectory calculations of acetaldehyde dissociation on a global potential energy surface indicate significant non-transition state dynamics Journal of Physical Chemistry A 2007 111 34 8282 8285 (Pubitemid 47387978)
    • (2007) Journal of Physical Chemistry A , vol.111 , Issue.34 , pp. 8282-8285
    • Shepler, B.C.1    Braams, B.J.2    Bowman, J.M.3
  • 105
    • 77958508364 scopus 로고    scopus 로고
    • Evidence of roaming dynamics and multiple channels for molecular elimination in NO 3 photolysis
    • Grubb M. P., Warter M. L., Suits A. G., North S. W., Evidence of roaming dynamics and multiple channels for molecular elimination in NO 3 photolysis The Journal of Physical Chemistry Letters 2010 1 2455 2458
    • (2010) The Journal of Physical Chemistry Letters , vol.1 , pp. 2455-2458
    • Grubb, M.P.1    Warter, M.L.2    Suits, A.G.3    North, S.W.4
  • 106
    • 79954615507 scopus 로고    scopus 로고
    • Ion imaging study of NO 3 radical photodissociation dynamics: Characterization of multiple reaction pathways
    • Grubb M. P., Warter M. L., Johnson K. M., North S. W., Ion imaging study of NO 3 radical photodissociation dynamics: characterization of multiple reaction pathways Journal of Physical Chemistry 2011 115 15 3218 3226
    • (2011) Journal of Physical Chemistry , vol.115 , Issue.15 , pp. 3218-3226
    • Grubb, M.P.1    Warter, M.L.2    Johnson, K.M.3    North, S.W.4
  • 107
    • 79955897336 scopus 로고    scopus 로고
    • Excited-state roaming dynamics in photolysis of a nitrate radical
    • Xiao H., Maeda S., Morokuma K., Excited-state roaming dynamics in photolysis of a nitrate radical Journal of Physical Chemistry Letters 2011 2 9 934 938
    • (2011) Journal of Physical Chemistry Letters , vol.2 , Issue.9 , pp. 934-938
    • Xiao, H.1    Maeda, S.2    Morokuma, K.3
  • 108
    • 79959596436 scopus 로고    scopus 로고
    • Roaming in the dark
    • North S. W., Roaming in the dark Nature Chemistry 2011 3 7 504 505
    • (2011) Nature Chemistry , vol.3 , Issue.7 , pp. 504-505
    • North, S.W.1
  • 112
    • 58149175672 scopus 로고    scopus 로고
    • Photodissociation dynamics of formaldehyde initiated at the T 1 /S 0 minimum energy crossing configurations
    • Shepler B. C., Epifanovsky E., Zhang P., Bowman J. M., Krylov A. I., Morokuma K., Photodissociation dynamics of formaldehyde initiated at the T 1 /S 0 minimum energy crossing configurations Journal of Physical Chemistry A 2008 112 51 13267 13270
    • (2008) Journal of Physical Chemistry A , vol.112 , Issue.51 , pp. 13267-13270
    • Shepler, B.C.1    Epifanovsky, E.2    Zhang, P.3    Bowman, J.M.4    Krylov, A.I.5    Morokuma, K.6
  • 113
    • 51049121156 scopus 로고    scopus 로고
    • The photochemistry of formaldehyde: Internal conversion and molecular dissociation in a single step?
    • Araujo M., Lasorne B., Bearpark M. J., Robb M. A., The photochemistry of formaldehyde: internal conversion and molecular dissociation in a single step? Journal of Physical Chemistry A 2008 112 33 7489 7491
    • (2008) Journal of Physical Chemistry A , vol.112 , Issue.33 , pp. 7489-7491
    • Araujo, M.1    Lasorne, B.2    Bearpark, M.J.3    Robb, M.A.4
  • 114
    • 63149197787 scopus 로고    scopus 로고
    • Photochemical reactions of the low-lying excited states of formaldehyde: T 1 /S 0 intersystem crossings, characteristics of the S 1 and T 1 potential energy surfaces, and a global T 1 potential energy surface
    • Zhang P., Maeda S., Morokuma K., Braams B. J., Photochemical reactions of the low-lying excited states of formaldehyde: T 1 /S 0 intersystem crossings, characteristics of the S 1 and T 1 potential energy surfaces, and a global T 1 potential energy surface Journal of Chemical Physics 2009 130 11
    • (2009) Journal of Chemical Physics , vol.130 , Issue.11
    • Zhang, P.1    Maeda, S.2    Morokuma, K.3    Braams, B.J.4
  • 115
    • 84856087850 scopus 로고    scopus 로고
    • The molecular dissociation of formaldehyde at medium photoexcitation energies: A quantum chemistry and direct quantum dynamics study
    • Arajo M., Lasorne B., Magalhes A. L., Worth G. A., Bearpark M. J., Robb M. A., The molecular dissociation of formaldehyde at medium photoexcitation energies: a quantum chemistry and direct quantum dynamics study Journal of Chemical Physics 2009 131 14
    • (2009) Journal of Chemical Physics , vol.131 , Issue.14
    • Arajo, M.1    Lasorne, B.2    Magalhes, A.L.3    Worth, G.A.4    Bearpark, M.J.5    Robb, M.A.6
  • 116
    • 78449303592 scopus 로고    scopus 로고
    • Controlling product selection in the photodissociation of formaldehyde: Direct quantum dynamics from the S 1 barrier
    • Arauéjo M., Lasorne B., Magalhaes A. L., Bearpark M. J., Robb M. A., Controlling product selection in the photodissociation of formaldehyde: direct quantum dynamics from the S 1 barrier Journal of Physical Chemistry A 2010 114 45 12016 12020
    • (2010) Journal of Physical Chemistry A , vol.114 , Issue.45 , pp. 12016-12020
    • Arauéjo, M.1    Lasorne, B.2    Magalhaes, A.L.3    Bearpark, M.J.4    Robb, M.A.5
  • 117
    • 79957758194 scopus 로고    scopus 로고
    • Hree-state trajectory surface hopping studies of the photodissociation dynamics of formaldehyde on ab initio potential energy surfaces
    • Fu B., Shepler B. C., Bowman J. M., hree-state trajectory surface hopping studies of the photodissociation dynamics of formaldehyde on ab initio potential energy surfaces Journal of the American Chemical Society 2011 133 20 7957 7968
    • (2011) Journal of the American Chemical Society , vol.133 , Issue.20 , pp. 7957-7968
    • Fu, B.1    Shepler, B.C.2    Bowman, J.M.3
  • 118
    • 3042688699 scopus 로고    scopus 로고
    • Photochemical α-cleavage of ketones: Revisiting acetone
    • DOI 10.1039/b307997j
    • Haas Y., Photochemical -cleavage of ketones: revisiting acetone Photochemical and Photobiological Sciences 2004 3 1 6 16 (Pubitemid 38842659)
    • (2004) Photochemical and Photobiological Sciences , vol.3 , Issue.1 , pp. 6-16
    • Haas, Y.1
  • 119
    • 0000236645 scopus 로고
    • Radiative, collisional and dissociative processes in triplet acetone
    • Copeland R. A., Crosley D. R., Radiative, collisional and dissociative processes in triplet acetone Chemical Physics Letters 1985 115 4-5 362 368
    • (1985) Chemical Physics Letters , vol.115 , Issue.45 , pp. 362-368
    • Copeland, R.A.1    Crosley, D.R.2
  • 120
    • 33845280473 scopus 로고
    • Dissociation energy of an isolated triplet acetone molecule
    • Zuckermann H., Schmitz B., Haas Y., Dissociation energy of an isolated triplet acetone molecule Journal of Physical Chemistry 1988 92 17 4835 4837
    • (1988) Journal of Physical Chemistry , vol.92 , Issue.17 , pp. 4835-4837
    • Zuckermann, H.1    Schmitz, B.2    Haas, Y.3
  • 122
    • 0003166059 scopus 로고    scopus 로고
    • An ab initio study on photodissociation of acetone
    • Liu D., Fang W. H., Fu X. Y., An ab initio study on photodissociation of acetone Chemical Physics Letters 2000 325 13 86 92
    • (2000) Chemical Physics Letters , vol.325 , Issue.13 , pp. 86-92
    • Liu, D.1    Fang, W.H.2    Fu, X.Y.3
  • 123
    • 23044526322 scopus 로고    scopus 로고
    • Femtochemistry of norrish type-1 reactions. I. Experimental and theoretical studies of acetone and related ketones on the s1 surface
    • Diau E. W. G., Ktting G., Zewail A. H., Femtochemistry of norrish type-1 reactions. I. Experimental and theoretical studies of acetone and related ketones on the s1 surface ChemPhysChem 2001 2 5 273 293
    • (2001) ChemPhysChem , vol.2 , Issue.5 , pp. 273-293
    • Diau, E.W.G.1    Ktting, G.2    Zewail, A.H.3
  • 124
    • 0037127191 scopus 로고    scopus 로고
    • Femtochemistry of Norrish type-I reactions. III. Highly excited ketonestheoretical
    • Diau E. W. G., Ktting C., Slling T. I., Zewail A. H., Femtochemistry of Norrish type-I reactions. III. Highly excited ketonestheoretical ChemPhysChem 2002 3 1 57 78
    • (2002) ChemPhysChem , vol.3 , Issue.1 , pp. 57-78
    • Diau, E.W.G.1    Ktting, C.2    Slling, T.I.3    Zewail, A.H.4
  • 125
    • 0011807113 scopus 로고    scopus 로고
    • Femtochemistry of Norrish type-I reactions. IV. Highly excited ketonesexperimental
    • Slling T. I., Diau E. W. G., Ktting C., de Feyter S., Zewail A. H., Femtochemistry of Norrish type-I reactions. IV. Highly excited ketonesexperimental ChemPhysChem 2002 3 1 79 97
    • (2002) ChemPhysChem , vol.3 , Issue.1 , pp. 79-97
    • Slling, T.I.1    Diau, E.W.G.2    Ktting, C.3    De Feyter, S.4    Zewail, A.H.5
  • 126
    • 0142042935 scopus 로고    scopus 로고
    • Ultrafast photodissociation dynamics of the acetone 3s Rydberg state at 195nm: A new mechanism
    • Chen W. K., Ho J. W., Cheng P. Y., Ultrafast photodissociation dynamics of the acetone 3s Rydberg state at 195nm: a new mechanism Chemical Physics Letters 2003 380 3-4 411 418
    • (2003) Chemical Physics Letters , vol.380 , Issue.34 , pp. 411-418
    • Chen, W.K.1    Ho, J.W.2    Cheng, P.Y.3
  • 127
    • 23844543811 scopus 로고    scopus 로고
    • Ultrafast photodissociation dynamics of acetone at 195nm. I. Initial-state, intermediate, and product temporal evolutions by femtosecond mass-selected multiphoton ionization spectroscopy
    • Chen W. K., Ho J. W., Cheng P. Y., Ultrafast photodissociation dynamics of acetone at 195nm. I. Initial-state, intermediate, and product temporal evolutions by femtosecond mass-selected multiphoton ionization spectroscopy Journal of Physical Chemistry A 2005 109 31 6805 6817
    • (2005) Journal of Physical Chemistry A , vol.109 , Issue.31 , pp. 6805-6817
    • Chen, W.K.1    Ho, J.W.2    Cheng, P.Y.3
  • 128
    • 23844483932 scopus 로고    scopus 로고
    • Ultrafast photodissociation dynamics of acetone at 195nm: II. Unraveling complex three-body dissociation dynamics by femtosecond time-resolved photofragment translational spectroscopy
    • Chen W. K., Cheng P. Y., Ultrafast photodissociation dynamics of acetone at 195nm: II. Unraveling complex three-body dissociation dynamics by femtosecond time-resolved photofragment translational spectroscopy Journal of Physical Chemistry A 2005 109 31 6818 6829
    • (2005) Journal of Physical Chemistry A , vol.109 , Issue.31 , pp. 6818-6829
    • Chen, W.K.1    Cheng, P.Y.2
  • 129
    • 26244432619 scopus 로고    scopus 로고
    • Pressure dependence for the CO quantum yield in the photolysis of acetone at 248nm: A combined experimental and theoretical study
    • Somnitz H., Fida M., Ufer T., Zellner R., Pressure dependence for the CO quantum yield in the photolysis of acetone at 248nm: a combined experimental and theoretical study Physical Chemistry Chemical Physics 2005 7 18 3342 3352
    • (2005) Physical Chemistry Chemical Physics , vol.7 , Issue.18 , pp. 3342-3352
    • Somnitz, H.1    Fida, M.2    Ufer, T.3    Zellner, R.4
  • 130
    • 34547650536 scopus 로고    scopus 로고
    • Photolysis of CH 3 C(O)CH 3 (248nm, 266nm), CH 3 C(O)C 2 H 5 (248nm) and CH 3 C(O)Br (248nm): Pressure dependent quantum yields of CH 3 formation
    • Khamaganov V., Karunanandan R., Rodriguez A., Crowley J. N., Photolysis of CH 3 C(O)CH 3 (248nm, 266nm), CH 3 C(O)C 2 H 5 (248nm) and CH 3 C(O)Br (248nm): pressure dependent quantum yields of CH 3 formation Physical Chemistry Chemical Physics 2007 9 31 4098 4113
    • (2007) Physical Chemistry Chemical Physics , vol.9 , Issue.31 , pp. 4098-4113
    • Khamaganov, V.1    Karunanandan, R.2    Rodriguez, A.3    Crowley, J.N.4
  • 131
    • 34247860931 scopus 로고    scopus 로고
    • Exciplex laser photolysis study of acetone with relevance to tropospheric chemistry
    • DOI 10.1016/j.cplett.2007.04.014, PII S0009261407004484
    • Ndasdi R., Kovcs G., Szilgyi I., Demeter A., Dbé S., Bérces T., Mrta F., Exciplex laser photolysis study of acetone with relevance to tropospheric chemistry Chemical Physics Letters 2007 440 13 31 35 (Pubitemid 46693731)
    • (2007) Chemical Physics Letters , vol.440 , Issue.1-3 , pp. 31-35
    • Nadasdi, R.1    Kovacs, G.2    Szilagyi, I.3    Demeter, A.4    Dobe, S.5    Berces, T.6    Marta, F.7
  • 132
    • 59849086373 scopus 로고    scopus 로고
    • Photodissociation pathways of acetone upon excitation into the 3s Rydberg state: Adiabatic versus diabatic mechanism
    • Antol I., Eckert-Maksi M., Onk M., Slavek P., Lischka H., Photodissociation pathways of acetone upon excitation into the 3s Rydberg state: adiabatic versus diabatic mechanism Collection of Czechoslovak Chemical Communications 2008 73 11 1475 1494
    • (2008) Collection of Czechoslovak Chemical Communications , vol.73 , Issue.11 , pp. 1475-1494
    • Antol, I.1    Eckert-Maksi, M.2    Onk, M.3    Slavek, P.4    Lischka, H.5
  • 133
    • 70349451346 scopus 로고    scopus 로고
    • Acetone photolysis at 248nm revisited: Pressure dependence of the CO and CO 2 quantum yields
    • Somnitz H., Ufer T., Zellner R., Acetone photolysis at 248nm revisited: pressure dependence of the CO and CO 2 quantum yields Physical Chemistry Chemical Physics 2009 11 38 8522 8531
    • (2009) Physical Chemistry Chemical Physics , vol.11 , Issue.38 , pp. 8522-8531
    • Somnitz, H.1    Ufer, T.2    Zellner, R.3
  • 134
    • 0030575749 scopus 로고    scopus 로고
    • Photofragment ion imaging with femtosecond laser pulses
    • DOI 10.1016/0009-2614(96)01024-X, PII S000926149601024X
    • Shibata T., Suzuki T., Photofragment ion imaging with femtosecond laser pulses Chemical Physics Letters 1996 262 1-2 115 119 (Pubitemid 126163450)
    • (1996) Chemical Physics Letters , vol.262 , Issue.1-2 , pp. 115-119
    • Shibata, T.1    Suzuki, T.2
  • 135
    • 48749123376 scopus 로고    scopus 로고
    • New insights on the photodynamics of acetone excited with 253288nm femtosecond pulses
    • Rusteika N., Mller K. B., Slling T. I., New insights on the photodynamics of acetone excited with 253288nm femtosecond pulses Chemical Physics Letters 2008 461 46 193 197
    • (2008) Chemical Physics Letters , vol.461 , Issue.46 , pp. 193-197
    • Rusteika, N.1    Mller, K.B.2    Slling, T.I.3
  • 136
    • 79851473021 scopus 로고    scopus 로고
    • Initial dynamics of the Norrish Type i reaction in acetone: Probing wave packet motion
    • Brogaard R. Y., Slling T. I., Mller K. B., Initial dynamics of the Norrish Type I reaction in acetone: probing wave packet motion Journal of Physical Chemistry A 2011 115 15 556 561
    • (2011) Journal of Physical Chemistry A , vol.115 , Issue.15 , pp. 556-561
    • Brogaard, R.Y.1    Slling, T.I.2    Mller, K.B.3
  • 138
    • 78650366507 scopus 로고    scopus 로고
    • Photochemistry of methyl ethyl ketone: Quantum yields and S 1 /S 0 -diradical mechanism of photodissociation
    • Ndasdi R., Zgner G. L., Farkas M., Dbé S., Maeda S., Morokuma K., Photochemistry of methyl ethyl ketone: quantum yields and S 1 /S 0 -diradical mechanism of photodissociation ChemPhysChem 2010 11 18 3883 3895
    • (2010) ChemPhysChem , vol.11 , Issue.18 , pp. 3883-3895
    • Ndasdi, R.1    Zgner, G.L.2    Farkas, M.3    Dbé, S.4    Maeda, S.5    Morokuma, K.6
  • 141
    • 43949083733 scopus 로고    scopus 로고
    • Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods
    • DOI 10.1146/annurev.physchem.59.032607.093618
    • Hu H., Yang W., Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods Annual Review of Physical Chemistry 2008 59 573 601 (Pubitemid 351703398)
    • (2008) Annual Review of Physical Chemistry , vol.59 , pp. 573-601
    • Hu, H.1    Yang, W.2
  • 143
    • 0000677365 scopus 로고
    • The analytical representation of electronic potential-energy surfaces
    • Schatz G. C., The analytical representation of electronic potential-energy surfaces Reviews of Modern Physics 1989 61 3 669 688
    • (1989) Reviews of Modern Physics , vol.61 , Issue.3 , pp. 669-688
    • Schatz, G.C.1
  • 144
    • 0036882785 scopus 로고    scopus 로고
    • Molecular potential-energy surfaces for chemical reaction dynamics
    • Collins M. A., Molecular potential-energy surfaces for chemical reaction dynamics Theoretical Chemistry Accounts 2002 108 6 313 324
    • (2002) Theoretical Chemistry Accounts , vol.108 , Issue.6 , pp. 313-324
    • Collins, M.A.1
  • 146
    • 79955435040 scopus 로고    scopus 로고
    • High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
    • Bowman J. M., Czak G., Fu B., High-dimensional ab initio potential energy surfaces for reaction dynamics calculations Physical Chemistry Chemical Physics 2011 13 18 8094 8111
    • (2011) Physical Chemistry Chemical Physics , vol.13 , Issue.18 , pp. 8094-8111
    • Bowman, J.M.1    Czak, G.2    Fu, B.3
  • 147
    • 26444565784 scopus 로고    scopus 로고
    • Interpolation of diabatic potential-energy surfaces: Quantum dynamics on ab initio surfaces
    • Evenhuis C. R., Lin X., Zhang D. H., Yarkony D., Collins M. A., Interpolation of diabatic potential-energy surfaces: quantum dynamics on ab initio surfaces Journal of Chemical Physics 2005 123 13 12
    • (2005) Journal of Chemical Physics , vol.123 , Issue.13 , pp. 12
    • Evenhuis, C.R.1    Lin, X.2    Zhang, D.H.3    Yarkony, D.4    Collins, M.A.5
  • 148
    • 34547475542 scopus 로고    scopus 로고
    • Improved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia
    • Li Z. H., Valero R., Truhlar D. G., Improved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia Theoretical Chemistry Accounts 2007 118 1 9 24
    • (2007) Theoretical Chemistry Accounts , vol.118 , Issue.1 , pp. 9-24
    • Li, Z.H.1    Valero, R.2    Truhlar, D.G.3
  • 150
    • 78449272219 scopus 로고    scopus 로고
    • On the representation of coupled adiabatic potential energy surfaces using quasi-diabatic Hamiltonians: Description of accidental seams of conical intersection
    • Zhu X., Yarkony D. R., On the representation of coupled adiabatic potential energy surfaces using quasi-diabatic Hamiltonians: description of accidental seams of conical intersection Molecular Physics 2010 108 19-20 2611 2619
    • (2010) Molecular Physics , vol.108 , Issue.1920 , pp. 2611-2619
    • Zhu, X.1    Yarkony, D.R.2
  • 151
    • 0017100947 scopus 로고
    • Theoretical studies of enzymatic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
    • Warshel A., Levitt M., Theoretical studies of enzymatic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme Journal of Molecular Biology 1976 103 2 227 249
    • (1976) Journal of Molecular Biology , vol.103 , Issue.2 , pp. 227-249
    • Warshel, A.1    Levitt, M.2
  • 152
    • 84988053595 scopus 로고
    • A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH 3 Cl + Cl - Exchange reaction and gas phase protonation of polyethers
    • Singh U. C., Kollman P. A., A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: applications to the CH 3 Cl + Cl - exchange reaction and gas phase protonation of polyethers Journal of Computational Chemistry 1986 7 6 718 730
    • (1986) Journal of Computational Chemistry , vol.7 , Issue.6 , pp. 718-730
    • Singh, U.C.1    Kollman, P.A.2
  • 153
    • 84986513644 scopus 로고
    • A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
    • Field M. J., Bash P. A., Karplus M., A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations Journal of Computational Chemistry 1990 11 6 700 733
    • (1990) Journal of Computational Chemistry , vol.11 , Issue.6 , pp. 700-733
    • Field, M.J.1    Bash, P.A.2    Karplus, M.3
  • 154
    • 84986527758 scopus 로고
    • IMOMMa new integrated ab-initio plus molecular mechanics geometry optimization scheme of equilibrium structures and transition-states
    • Maseras F., Morokuma K., IMOMMa new integrated ab-initio plus molecular mechanics geometry optimization scheme of equilibrium structures and transition-states Journal of Computational Chemistry 1995 16 9 1170 1179
    • (1995) Journal of Computational Chemistry , vol.16 , Issue.9 , pp. 1170-1179
    • Maseras, F.1    Morokuma, K.2
  • 155
    • 31144441067 scopus 로고    scopus 로고
    • 2 oxidative addition
    • Svensson M., Humbel S., Froese R. D. J., Matsubara T., Sieber S., Morokuma K., ONIOM: a multilayered integrated MO + MM method for geometry optimizations and single point energy predictions. A test for Diels-Alder reactions and Pt(P(t -Bu) 3) 2 + H 2 oxidative addition Journal of Physical Chemistry 1996 100 50 19357 19363 (Pubitemid 126786970)
    • (1996) Journal of Physical Chemistry , vol.100 , Issue.50 , pp. 19357-19363
    • Svensson, M.1    Humbel, S.2    Froese, R.D.J.3    Matsubara, T.4    Sieber, S.5    Morokuma, K.6
  • 156
    • 0037473497 scopus 로고    scopus 로고
    • Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints
    • Vreven T., Morokuma K., Farkas Schlegel H. B., Frisch M. J., Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints Journal of Computational Chemistry 2003 24 6 760 769
    • (2003) Journal of Computational Chemistry , vol.24 , Issue.6 , pp. 760-769
    • Vreven, T.1    Morokuma, K.2    Farkas3    Schlegel, H.B.4    Frisch, M.J.5
  • 158
    • 74049164876 scopus 로고    scopus 로고
    • An automated and systematic transition structure explorer in large flexible molecular systems based on combined global reaction route mapping and microiteration methods
    • Maeda S., Ohno K., Morokuma K., An automated and systematic transition structure explorer in large flexible molecular systems based on combined global reaction route mapping and microiteration methods Journal of Chemical Theory and Computation 2009 5 10 2734 2743
    • (2009) Journal of Chemical Theory and Computation , vol.5 , Issue.10 , pp. 2734-2743
    • Maeda, S.1    Ohno, K.2    Morokuma, K.3


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