메뉴 건너뛰기




Volumn 117, Issue 32, 2013, Pages 7553-7560

Erratum: Effects of roaming trajectories on the transition state theory rates of a reduced-dimensional model of ketene isomerization (Journal of Physical Chemistry A (2013) 117:32 (7553-7560) (DOI: 10.1021/jp402322h));Effects of roaming trajectories on the transition state theory rates of a reduced-dimensional model of ketene isomerization

Author keywords

[No Author keywords available]

Indexed keywords

ISOMERIZATION; ISOMERS; RATE CONSTANTS;

EID: 84882325261     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp408997z     Document Type: Erratum
Times cited : (22)

References (35)
  • 1
    • 0000211409 scopus 로고
    • Transition State Theory
    • Pechukas, P. Transition State Theory Annu. Rev. Phys. Chem. 1981, 32, 159-177
    • (1981) Annu. Rev. Phys. Chem. , vol.32 , pp. 159-177
    • Pechukas, P.1
  • 3
    • 28344452041 scopus 로고    scopus 로고
    • Stochastic Transition States: Reaction Geometry Amidst Noise
    • Bartsch, T.; Uzer, T.; Hernandez, R. Stochastic Transition States: Reaction Geometry Amidst Noise J. Chem. Phys. 2005, 123, 204102
    • (2005) J. Chem. Phys. , vol.123 , pp. 204102
    • Bartsch, T.1    Uzer, T.2    Hernandez, R.3
  • 4
    • 77953284565 scopus 로고    scopus 로고
    • Transition State Theory in Liquids beyond Planar Dividing Surfaces
    • Hernandez, R.; Bartsch, T.; Uzer, T. Transition State Theory in Liquids beyond Planar Dividing Surfaces Chem. Phys. 2010, 370, 270-276
    • (2010) Chem. Phys. , vol.370 , pp. 270-276
    • Hernandez, R.1    Bartsch, T.2    Uzer, T.3
  • 6
    • 18644362279 scopus 로고    scopus 로고
    • Quasiclassical Trajectory Study of Formaldehyde Unimolecular Dissociation: H[sub 2]CO -> H[sub 2] + CO, H + HCO
    • Zhang, X.; Rheinecker, J. L.; Bowman, J. M. Quasiclassical Trajectory Study of Formaldehyde Unimolecular Dissociation: H[sub 2]CO -> H[sub 2] + CO, H + HCO J. Chem. Phys. 2005, 122, 114313
    • (2005) J. Chem. Phys. , vol.122 , pp. 114313
    • Zhang, X.1    Rheinecker, J.L.2    Bowman, J.M.3
  • 7
    • 28444436257 scopus 로고    scopus 로고
    • Reaction Products with Internal Energy beyond the Kinematic Limit Result from Trajectories Far from the Minimum Energy Path: An Example from H + HBr, H2 + Br
    • Pomerantz, A. E.; Camden, J. P.; Chiou, A. S.; Ausfelder, F.; Chawla, N.; Hase, W. L.; Zare, R. N. Reaction Products with Internal Energy beyond the Kinematic Limit Result from Trajectories Far from the Minimum Energy Path: An Example from H + HBr, H2 + Br J. Am. Chem. Soc. 2005, 127, 16368-16369
    • (2005) J. Am. Chem. Soc. , vol.127 , pp. 16368-16369
    • Pomerantz, A.E.1    Camden, J.P.2    Chiou, A.S.3    Ausfelder, F.4    Chawla, N.5    Hase, W.L.6    Zare, R.N.7
  • 8
    • 79953798950 scopus 로고    scopus 로고
    • Are Roaming and Conventional Saddle Points for H2CO and CH3CHO Dissociation to Molecular Products Isolated from Each Other?
    • Shepler, B. C.; Han, Y.; Bowman, J. M. Are Roaming and Conventional Saddle Points for H2CO and CH3CHO Dissociation to Molecular Products Isolated from Each Other? J. Phys. Chem. Lett. 2011, 2, 834-838
    • (2011) J. Phys. Chem. Lett. , vol.2 , pp. 834-838
    • Shepler, B.C.1    Han, Y.2    Bowman, J.M.3
  • 10
    • 80755129271 scopus 로고    scopus 로고
    • Roaming Reactions: The Third Way
    • Bowman, J. M.; Suits, A. G. Roaming Reactions: The Third Way Phys. Today 2011, 64, 33-37
    • (2011) Phys. Today , vol.64 , pp. 33-37
    • Bowman, J.M.1    Suits, A.G.2
  • 11
    • 33750819089 scopus 로고    scopus 로고
    • Photodissociation of Acetaldehyde as a Second Example of the Roaming Mechanism
    • Houston, P. L.; Kable, S. H. Photodissociation of Acetaldehyde as a Second Example of the Roaming Mechanism Proc. Natl. Acad. Sci. U. S. A. 2006, 103, 16079-16082
    • (2006) Proc. Natl. Acad. Sci. U. S. A. , vol.103 , pp. 16079-16082
    • Houston, P.L.1    Kable, S.H.2
  • 13
    • 0004465903 scopus 로고
    • Formulation of the Reaction Coordinate
    • Fukui, K. Formulation of the Reaction Coordinate J. Phys. Chem. 1970, 74, 4161-4163
    • (1970) J. Phys. Chem. , vol.74 , pp. 4161-4163
    • Fukui, K.1
  • 14
    • 0037012868 scopus 로고    scopus 로고
    • N 2 Reaction That Avoids Its Deep Potential Energy Minimum
    • N 2 Reaction That Avoids Its Deep Potential Energy Minimum Science 2002, 296, 875-878
    • (2002) Science , vol.296 , pp. 875-878
    • Sun, L.1    Song, K.2    Hase, W.L.3
  • 15
    • 64349108957 scopus 로고    scopus 로고
    • Theoretical and Computational Studies of Non-RRKM Unimolecular Dynamics
    • Lourderaj, U.; Hase, W. L. Theoretical and Computational Studies of Non-RRKM Unimolecular Dynamics J. Phys. Chem. A 2009, 113, 2236-2253
    • (2009) J. Phys. Chem. A , vol.113 , pp. 2236-2253
    • Lourderaj, U.1    Hase, W.L.2
  • 16
    • 33847728684 scopus 로고    scopus 로고
    • Energy Dependence of the Roaming Atom Pathway in Formaldehyde Decomposition
    • Lahankar, S. A.; Chambreau, S. D.; Zhang, X.; Bowman, J. M.; Suits, A. G. Energy Dependence of the Roaming Atom Pathway in Formaldehyde Decomposition J. Chem. Phys. 2007, 126, 044314(1)-044314(8)
    • (2007) J. Chem. Phys. , vol.126 , pp. 0443141-0443148
    • Lahankar, S.A.1    Chambreau, S.D.2    Zhang, X.3    Bowman, J.M.4    Suits, A.G.5
  • 18
    • 75249094987 scopus 로고    scopus 로고
    • Roaming Radical Kinetics in the Decomposition of Acetaldehyde
    • Harding, L. B.; Georgievskii, Y.; Klippenstein, S. J. Roaming Radical Kinetics in the Decomposition of Acetaldehyde J. Phys. Chem. A 2010, 114, 765-777
    • (2010) J. Phys. Chem. A , vol.114 , pp. 765-777
    • Harding, L.B.1    Georgievskii, Y.2    Klippenstein, S.J.3
  • 19
    • 77958513952 scopus 로고    scopus 로고
    • Roaming Radical Pathways for the Decomposition of Alkanes
    • Harding, L. B.; Klippenstein, S. J. Roaming Radical Pathways for the Decomposition of Alkanes J. Phys. Chem. Lett. 2010, 1, 3016-3020
    • (2010) J. Phys. Chem. Lett. , vol.1 , pp. 3016-3020
    • Harding, L.B.1    Klippenstein, S.J.2
  • 20
    • 84055200860 scopus 로고    scopus 로고
    • Statistical Theory for the Kinetics and Dynamics of Roaming Reactions
    • Klippenstein, S. J.; Georgievskii, Y.; Harding, L. B. Statistical Theory for the Kinetics and Dynamics of Roaming Reactions J. Phys. Chem. A 2011, 115, 14370-14381
    • (2011) J. Phys. Chem. A , vol.115 , pp. 14370-14381
    • Klippenstein, S.J.1    Georgievskii, Y.2    Harding, L.B.3
  • 21
    • 84863620880 scopus 로고    scopus 로고
    • Separability of Tight and Roaming Pathways to Molecular Decomposition
    • Harding, L. B.; Klippenstein, S. J.; Jasper, A. W. Separability of Tight and Roaming Pathways to Molecular Decomposition J. Phys. Chem. A 2012, 116, 6967-6982
    • (2012) J. Phys. Chem. A , vol.116 , pp. 6967-6982
    • Harding, L.B.1    Klippenstein, S.J.2    Jasper, A.W.3
  • 22
    • 11744264106 scopus 로고    scopus 로고
    • Direct and correct calculation of canonical and microcanonical rate constants for chemical reactions
    • Miller, W. H. Direct and correct calculation of canonical and microcanonical rate constants for chemical reactions J. Phys. Chem. A 1998, 102, 793-806
    • (1998) J. Phys. Chem. A , vol.102 , pp. 793-806
    • Miller, W.H.1
  • 23
    • 0001652236 scopus 로고
    • Miller, W. H. Plenum: New York, Vol. - 322
    • Pechukas, P. In Modern Theoretical Chemistry; Miller, W. H., Ed.; Plenum: New York, 1976; Vol. 2, pp 269-322.
    • (1976) Modern Theoretical Chemistry , vol.2 , pp. 269
    • Pechukas, P.1
  • 24
    • 0000787985 scopus 로고
    • Kinetics of Intramolecular Carbon Atom Exchange in Ketene
    • Lovejoy, E. R.; Kim, S. K.; Alvarez, R. A.; Moore, C. B. Kinetics of Intramolecular Carbon Atom Exchange in Ketene J. Chem. Phys. 1991, 95, 4081-4093
    • (1991) J. Chem. Phys. , vol.95 , pp. 4081-4093
    • Lovejoy, E.R.1    Kim, S.K.2    Alvarez, R.A.3    Moore, C.B.4
  • 25
    • 36449009645 scopus 로고
    • Structures in the Energy Dependence of the Rate Constant for Ketene Isomerization
    • Lovejoy, E. R.; Moore, C. B. Structures in the Energy Dependence of the Rate Constant for Ketene Isomerization J. Chem. Phys. 1993, 98, 7846-7854
    • (1993) J. Chem. Phys. , vol.98 , pp. 7846-7854
    • Lovejoy, E.R.1    Moore, C.B.2
  • 26
    • 33745610928 scopus 로고    scopus 로고
    • Identifying Reactive Trajectories Using a Moving Transition State
    • Bartsch, T.; Uzer, T.; Moix, J. M.; Hernandez, R. Identifying Reactive Trajectories Using a Moving Transition State J. Chem. Phys. 2006, 124, 244310-01-13
    • (2006) J. Chem. Phys. , vol.124 , pp. 24431001-24431013
    • Bartsch, T.1    Uzer, T.2    Moix, J.M.3    Hernandez, R.4
  • 27
    • 54249138714 scopus 로고    scopus 로고
    • Roaming Dynamics in CH3CHO Photodissociation Revealed on a Global Potential Energy Surface
    • Shepler, B. C.; Braams, B. J.; Bowman, J. M. Roaming Dynamics in CH3CHO Photodissociation Revealed on a Global Potential Energy Surface J. Phys. Chem. A 2008, 112, 9344-9351
    • (2008) J. Phys. Chem. A , vol.112 , pp. 9344-9351
    • Shepler, B.C.1    Braams, B.J.2    Bowman, J.M.3
  • 28
    • 36449006133 scopus 로고
    • Resonant Features in the Energy Dependence of the Rate of Ketene Isomerization
    • Gezelter, J. D.; Miller, W. H. Resonant Features in the Energy Dependence of the Rate of Ketene Isomerization J. Chem. Phys. 1995, 103, 7868-7876
    • (1995) J. Chem. Phys. , vol.103 , pp. 7868-7876
    • Gezelter, J.D.1    Miller, W.H.2
  • 29
    • 36449002705 scopus 로고
    • Transition State Vibrational Level Thresholds for the Dissociation of Triplet Ketene
    • Kim, S. K.; Lovejoy, E. R.; Moore, C. B. Transition State Vibrational Level Thresholds for the Dissociation of Triplet Ketene J. Chem. Phys. 1995, 102, 3202-3219
    • (1995) J. Chem. Phys. , vol.102 , pp. 3202-3219
    • Kim, S.K.1    Lovejoy, E.R.2    Moore, C.B.3
  • 30
    • 0011641635 scopus 로고
    • Observation of Transition-State Vibrational Thresholds in the Rate of Dissociation of Ketene
    • Lovejoy, E. R.; Kim, S. J.; Moore, C. B. Observation of Transition-State Vibrational Thresholds in the Rate of Dissociation of Ketene Science 1992, 256, 1541
    • (1992) Science , vol.256 , pp. 1541
    • Lovejoy, E.R.1    Kim, S.J.2    Moore, C.B.3
  • 31
    • 0011581837 scopus 로고
    • A Combined Use of Perturbation Theory and Diagonalization: Application to Bound Energy Levels and Semiclassical Rate Theory
    • Hernandez, R. A Combined Use of Perturbation Theory and Diagonalization: Application to Bound Energy Levels and Semiclassical Rate Theory J. Chem. Phys. 1994, 101, 9534-9547
    • (1994) J. Chem. Phys. , vol.101 , pp. 9534-9547
    • Hernandez, R.1
  • 32
    • 0028761729 scopus 로고
    • The Wolff Rearrangement: The Relevant Portion of the Oxirene-Ketene Potential Energy Hypersurface
    • Scott, A. P.; Nobes, R. H.; Schaefer, H. F., III; Radom, L. The Wolff Rearrangement: The Relevant Portion of the Oxirene-Ketene Potential Energy Hypersurface J. Am. Chem. Soc. 1994, 116, 10159-10164
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 10159-10164
    • Scott, A.P.1    Nobes, R.H.2    Schaefer III, H.F.3    Radom, L.4
  • 33
    • 33847056574 scopus 로고
    • Accurate and Facile Approximation for Vibrational Energy-Level Sums
    • Whitten, G. Z.; Rabinovitch, B. S. Accurate and Facile Approximation for Vibrational Energy-Level Sums J. Chem. Phys. 1963, 38, 2466-2473
    • (1963) J. Chem. Phys. , vol.38 , pp. 2466-2473
    • Whitten, G.Z.1    Rabinovitch, B.S.2
  • 34
    • 0001465502 scopus 로고
    • Approximation for Rotation - Vibration Energy Level Sums
    • Whitten, G. Z.; Rabinovitch, B. S. Approximation for Rotation-Vibration Energy Level Sums J. Chem. Phys. 1964, 41, 1883-1883
    • (1964) J. Chem. Phys. , vol.41 , pp. 1883-1883
    • Whitten, G.Z.1    Rabinovitch, B.S.2
  • 35
    • 36849098860 scopus 로고
    • Vibration-Rotation Energy-Level Density Calculations
    • Tardy, D. C.; Rabinovitch, B. S.; Whitten, G. Z. Vibration-Rotation Energy-Level Density Calculations J. Chem. Phys. 1968, 48, 1427-1429
    • (1968) J. Chem. Phys. , vol.48 , pp. 1427
    • Tardy, D.C.1    Rabinovitch, B.S.2    Whitten, G.Z.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.