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Volumn 119, Issue 31, 2015, Pages 8488-8496

Quantum Dynamics of Vinylidene Photodetachment on an Accurate Global Acetylene-Vinylidene Potential Energy Surface

Author keywords

[No Author keywords available]

Indexed keywords

ACETYLENE; ISOMERIZATION; ISOMERS; LIGHTING; MOLECULAR PHYSICS; NEGATIVE IONS; PHOTOELECTRON SPECTROSCOPY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; QUANTUM THEORY; VIBRATIONS (MECHANICAL);

EID: 84938692496     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/acs.jpca.5b05061     Document Type: Article
Times cited : (18)

References (79)
  • 1
    • 0000294745 scopus 로고
    • Pyrolysis of Acetylene: A Thermal Source of Vinylidene
    • Duran, R. P.; Amorebieta, V. T.; Colussi, A. J. Pyrolysis of Acetylene: A Thermal Source of Vinylidene J. Am. Chem. Soc. 1987, 109, 3154-3155 10.1021/ja00244a053
    • (1987) J. Am. Chem. Soc. , vol.109 , pp. 3154-3155
    • Duran, R.P.1    Amorebieta, V.T.2    Colussi, A.J.3
  • 2
    • 0000234899 scopus 로고
    • The 1,2 Hydrogen Shift: A Common Vehicle for the Disappearance of Evanescent Molecular Species
    • Schaefer, H. F., III The 1,2 Hydrogen Shift: A Common Vehicle for the Disappearance of Evanescent Molecular Species Acc. Chem. Res. 1979, 12, 288-296
    • (1979) Acc. Chem. Res. , vol.12 , pp. 288-296
    • Schaefer, H.F.1
  • 3
    • 84938711597 scopus 로고
    • The SEP Spectrum of Acetylene: Symmetry Properties and Isomerization
    • Dai, H. L. Field, R. W. Eds. World Scientific: Singapore.
    • Lundberg, J. K., The SEP Spectrum of Acetylene: Symmetry Properties and Isomerization. In Molecular Dynamics and Spectroscopy, Dai, H. L.; Field, R. W., Eds. World Scientific: Singapore, 1995.
    • (1995) Molecular Dynamics and Spectroscopy
    • Lundberg, J.K.1
  • 4
    • 21544461127 scopus 로고    scopus 로고
    • Global and Accurate Vibration Hamiltonians from High Resolution Molecular Spectroscopy
    • Herman, M.; Lievin, J.; VanderAuwera, J.; Campargue, A. Global and Accurate Vibration Hamiltonians from High Resolution Molecular Spectroscopy Adv. Chem. Phys. 1999, 108, 1-431
    • (1999) Adv. Chem. Phys. , vol.108 , pp. 1-431
    • Herman, M.1    Lievin, J.2    VanderAuwera, J.3    Campargue, A.4
  • 5
    • 0034643496 scopus 로고    scopus 로고
    • Acetylene at the Threshold of Isomerization
    • Jacobson, M. P.; Field, R. W. Acetylene at the Threshold of Isomerization J. Phys. Chem. A 2000, 104, 3073-3086
    • (2000) J. Phys. Chem. A , vol.104 , pp. 3073-3086
    • Jacobson, M.P.1    Field, R.W.2
  • 6
    • 34248365665 scopus 로고    scopus 로고
    • The Dance of Molecules: New Dynamical Perspectives on Highly Excited Molecular Vibrations
    • Kellman, M. E.; Tyng, V. The Dance of Molecules: New Dynamical Perspectives on Highly Excited Molecular Vibrations Acc. Chem. Res. 2007, 40, 243-250
    • (2007) Acc. Chem. Res. , vol.40 , pp. 243-250
    • Kellman, M.E.1    Tyng, V.2
  • 7
    • 0000666425 scopus 로고
    • High Resolution Spectroscopic Detection of Acetylene-Vinylidene Isomerization by Spectral Cross Correlation
    • Chen, Y.; Jonas, D. M.; Kinsey, J. L.; Field, R. W. High Resolution Spectroscopic Detection of Acetylene-Vinylidene Isomerization by Spectral Cross Correlation J. Chem. Phys. 1989, 91, 3976-3987
    • (1989) J. Chem. Phys. , vol.91 , pp. 3976-3987
    • Chen, Y.1    Jonas, D.M.2    Kinsey, J.L.3    Field, R.W.4
  • 8
    • 1542353743 scopus 로고
    • Vibrational Highly Excited Acetylene as Studied by Dispersed Fluorescence and Stimulated Emission Pumping Spectroscopy: Vibrational Assignment of the Feature States
    • Yamanouchi, K.; Ikeda, N.; Tsuchiya, S.; Jonas, D. M.; Lundberg, J. K.; Adamson, G. W.; Field, R. W. Vibrational Highly Excited Acetylene as Studied by Dispersed Fluorescence and Stimulated Emission Pumping Spectroscopy: Vibrational Assignment of the Feature States J. Chem. Phys. 1991, 95, 6330-6342
    • (1991) J. Chem. Phys. , vol.95 , pp. 6330-6342
    • Yamanouchi, K.1    Ikeda, N.2    Tsuchiya, S.3    Jonas, D.M.4    Lundberg, J.K.5    Adamson, G.W.6    Field, R.W.7
  • 9
    • 36449007889 scopus 로고
    • Intramolecular Vibrational Redistribution of Energy in the Stimulated Emission Pumping Spectrum of Acetylene
    • Jonas, D. M.; Solina, S. A. B.; Rajaram, B.; Silbey, R. J.; Field, R. W.; Yamanouchi, K.; Tschiya, S. Intramolecular Vibrational Redistribution of Energy in the Stimulated Emission Pumping Spectrum of Acetylene J. Chem. Phys. 1993, 99, 7350-7370
    • (1993) J. Chem. Phys. , vol.99 , pp. 7350-7370
    • Jonas, D.M.1    Solina, S.A.B.2    Rajaram, B.3    Silbey, R.J.4    Field, R.W.5    Yamanouchi, K.6    Tschiya, S.7
  • 10
    • 0004842573 scopus 로고    scopus 로고
    • Dispersed Fluorescence Spectrum of Acetylene from the A1Au Origin: Recognition of Polyads and Test of Multiresonance Effective Hamiltonian Model for the X State
    • Solina, S. A. B.; O'Brien, J. P.; Field, R. W.; Polik, W. F. Dispersed Fluorescence Spectrum of Acetylene from the A1Au Origin: Recognition of Polyads and Test of Multiresonance Effective Hamiltonian Model for the X State J. Phys. Chem. 1996, 100, 7797-7809
    • (1996) J. Phys. Chem. , vol.100 , pp. 7797-7809
    • Solina, S.A.B.1    O'Brien, J.P.2    Field, R.W.3    Polik, W.F.4
  • 11
    • 0032072342 scopus 로고    scopus 로고
    • Numerical Pattern Recognition Analysis of Acetylene Dispersed Fluorescence Spectra
    • O'Brien, J. P.; Jacobson, M. P.; Sokol, J. J.; Coy, S. L.; Field, R. W. Numerical Pattern Recognition Analysis of Acetylene Dispersed Fluorescence Spectra J. Chem. Phys. 1998, 108, 7100
    • (1998) J. Chem. Phys. , vol.108 , pp. 7100
    • O'Brien, J.P.1    Jacobson, M.P.2    Sokol, J.J.3    Coy, S.L.4    Field, R.W.5
  • 12
    • 1542293682 scopus 로고    scopus 로고
    • Anomalously Slow Intramolecular Vibrational Redistribution in the Acetylene X State above 10000 cm-1 of Internal Energy
    • Jacobson, M. P.; O'Brien, J. P.; Field, R. W. Anomalously Slow Intramolecular Vibrational Redistribution in the Acetylene X State above 10000 cm-1 of Internal Energy J. Chem. Phys. 1998, 109, 3831-3840
    • (1998) J. Chem. Phys. , vol.109 , pp. 3831-3840
    • Jacobson, M.P.1    O'Brien, J.P.2    Field, R.W.3
  • 14
    • 0000558061 scopus 로고    scopus 로고
    • Local Mode Behavior in the Acetylene Bending System
    • Jacobson, M. P.; Silbey, R. J.; Field, R. W. Local Mode Behavior in the Acetylene Bending System J. Chem. Phys. 1999, 110, 845-859
    • (1999) J. Chem. Phys. , vol.110 , pp. 845-859
    • Jacobson, M.P.1    Silbey, R.J.2    Field, R.W.3
  • 15
    • 48749146916 scopus 로고
    • Observation of X1A1 Vinylidene by Photoelectron Spectroscopy of the C2H2- Ion
    • Burnett, S. M.; Stevens, A. E.; Feigerle, C. S.; Lineberger, W. C. Observation of X1A1 Vinylidene by Photoelectron Spectroscopy of the C2H2- Ion Chem. Phys. Lett. 1983, 100, 124-128
    • (1983) Chem. Phys. Lett. , vol.100 , pp. 124-128
    • Burnett, S.M.1    Stevens, A.E.2    Feigerle, C.S.3    Lineberger, W.C.4
  • 16
    • 0002644438 scopus 로고
    • A Study of the Singlet and Triplet States of Vinylidene by Photoelectron Spectroscopy of H2C¯C-, D2C¯C-, and HDC¯C-. Vinylidene-Acetylene Isomerization
    • Ervin, K. M.; Ho, J.; Lineberger, W. C. A Study of the Singlet and Triplet States of Vinylidene by Photoelectron Spectroscopy of H2C¯C-, D2C¯C-, and HDC¯C-. Vinylidene-Acetylene Isomerization J. Chem. Phys. 1989, 91, 5974-5992
    • (1989) J. Chem. Phys. , vol.91 , pp. 5974-5992
    • Ervin, K.M.1    Ho, J.2    Lineberger, W.C.3
  • 17
    • 4243521046 scopus 로고    scopus 로고
    • Study of Unimolecular Reactions by Coulomb Explosion Imaging: The Nondecaying Vinylidene
    • Levin, J.; Feldman, H.; Baer, A.; Ben-Hamu, D.; Heber, O.; Zajfman, D.; Vager, Z. Study of Unimolecular Reactions by Coulomb Explosion Imaging: The Nondecaying Vinylidene Phys. Rev. Lett. 1998, 81, 3347-3350
    • (1998) Phys. Rev. Lett. , vol.81 , pp. 3347-3350
    • Levin, J.1    Feldman, H.2    Baer, A.3    Ben-Hamu, D.4    Heber, O.5    Zajfman, D.6    Vager, Z.7
  • 18
    • 0000154195 scopus 로고
    • Approximate Constants of Motion and Energy Transfer Pathways in Highly Excited Acetylene
    • Kellman, M. E.; Chen, G. Approximate Constants of Motion and Energy Transfer Pathways in Highly Excited Acetylene J. Chem. Phys. 1991, 95, 8671-8672
    • (1991) J. Chem. Phys. , vol.95 , pp. 8671-8672
    • Kellman, M.E.1    Chen, G.2
  • 19
    • 0030392627 scopus 로고    scopus 로고
    • Bending Dynamics from Acetylene Spectra: Normal, Local, and Precessional Modes
    • Rose, J. P.; Kellman, M. E. Bending Dynamics from Acetylene Spectra: Normal, Local, and Precessional Modes J. Chem. Phys. 1996, 105, 10743-10754
    • (1996) J. Chem. Phys. , vol.105 , pp. 10743-10754
    • Rose, J.P.1    Kellman, M.E.2
  • 20
    • 0030575272 scopus 로고    scopus 로고
    • Quantum, Semiclassical and Classical Dynamics of the Bending Modes of Acetylene
    • Sibert, E. L.; McCoy, A. B. Quantum, Semiclassical and Classical Dynamics of the Bending Modes of Acetylene J. Chem. Phys. 1996, 105, 469-478
    • (1996) J. Chem. Phys. , vol.105 , pp. 469-478
    • Sibert, E.L.1    McCoy, A.B.2
  • 21
    • 22244466989 scopus 로고    scopus 로고
    • The Bending Dynamics of Acetylene
    • McCoy, A. B.; Sibert, E. L. The Bending Dynamics of Acetylene J. Chem. Phys. 1996, 105, 459
    • (1996) J. Chem. Phys. , vol.105 , pp. 459
    • McCoy, A.B.1    Sibert, E.L.2
  • 22
    • 1542263811 scopus 로고    scopus 로고
    • Pure Bending Dynamics in the Acetylene X State up to 15000 cm-1 of Internal Energy
    • Jacobson, M. P.; O'Brien, J. P.; Silbey, R. J.; Field, R. W. Pure Bending Dynamics in the Acetylene X State up to 15000 cm-1 of Internal Energy J. Chem. Phys. 1998, 109, 121-133
    • (1998) J. Chem. Phys. , vol.109 , pp. 121-133
    • Jacobson, M.P.1    O'Brien, J.P.2    Silbey, R.J.3    Field, R.W.4
  • 23
    • 0001587660 scopus 로고    scopus 로고
    • State-by-State Assignment of the Bending Spectrum of Acetylene at 15000 cm-1: A Case Study of Quantum-Classical Correspondence
    • Jacobson, M. P.; Jung, C.; Taylor, H. S.; Field, R. W. State-by-State Assignment of the Bending Spectrum of Acetylene at 15000 cm-1: A Case Study of Quantum-Classical Correspondence J. Chem. Phys. 1999, 111, 600-618
    • (1999) J. Chem. Phys. , vol.111 , pp. 600-618
    • Jacobson, M.P.1    Jung, C.2    Taylor, H.S.3    Field, R.W.4
  • 24
    • 0038814117 scopus 로고    scopus 로고
    • Periodic Orbits and Bifurcation Diagrams of Acetylene/Vinylidene Revisited
    • Prosmiti, R.; Farantos, S. C. Periodic Orbits and Bifurcation Diagrams of Acetylene/Vinylidene Revisited J. Chem. Phys. 2003, 118, 8275-8280
    • (2003) J. Chem. Phys. , vol.118 , pp. 8275-8280
    • Prosmiti, R.1    Farantos, S.C.2
  • 25
    • 33749600067 scopus 로고    scopus 로고
    • Bending Dynamics of Acetylene: New Modes Born in Bifurcations of Normal Modes
    • Tyng, V.; Kellman, M. E. Bending Dynamics of Acetylene: New Modes Born in Bifurcations of Normal Modes J. Phys. Chem. B 2006, 110, 18859
    • (2006) J. Phys. Chem. B , vol.110 , pp. 18859
    • Tyng, V.1    Kellman, M.E.2
  • 26
    • 65249087921 scopus 로고    scopus 로고
    • Catastrophe Map and the Role of Individual Resonances in C2H2 Bending Dynamics
    • Tyng, V.; Kellman, M. E. Catastrophe Map and the Role of Individual Resonances in C2H2 Bending Dynamics J. Chem. Phys. 2009, 130, 144311
    • (2009) J. Chem. Phys. , vol.130 , pp. 144311
    • Tyng, V.1    Kellman, M.E.2
  • 27
    • 73649116705 scopus 로고    scopus 로고
    • Critical Points Bifurcation Analysis of High- l Bending Dynamics in Acetylene
    • Tyng, V.; Kellman, M. E. Critical Points Bifurcation Analysis of High- l Bending Dynamics in Acetylene J. Chem. Phys. 2009, 131, 244111
    • (2009) J. Chem. Phys. , vol.131 , pp. 244111
    • Tyng, V.1    Kellman, M.E.2
  • 28
    • 84907835032 scopus 로고    scopus 로고
    • Full Dimensional Franck-Condon Factors for the Acetylene Ã1Au-X1+g+ Transition. II. Vibrational Overlap Factors for Levels Involving Excitation in Ungerade Modes
    • Park, G. B.; Baraban, J. H.; Field, R. W. Full Dimensional Franck-Condon Factors for the Acetylene Ã1Au-X1+g+ Transition. II. Vibrational Overlap Factors for Levels Involving Excitation in Ungerade Modes J. Chem. Phys. 2014, 141, 134305
    • (2014) J. Chem. Phys. , vol.141 , pp. 134305
    • Park, G.B.1    Baraban, J.H.2    Field, R.W.3
  • 29
    • 0037073151 scopus 로고    scopus 로고
    • Full-Dimensional Quantum Calculations of Vibrational Energy Levels of Acetylene (HCCH) up to 13000 cm-1
    • Xu, D.; Li, G.; Xie, D.; Guo, H. Full-Dimensional Quantum Calculations of Vibrational Energy Levels of Acetylene (HCCH) up to 13000 cm-1 Chem. Phys. Lett. 2002, 365, 480-486
    • (2002) Chem. Phys. Lett. , vol.365 , pp. 480-486
    • Xu, D.1    Li, G.2    Xie, D.3    Guo, H.4
  • 30
    • 0038737945 scopus 로고    scopus 로고
    • Probing Highly Excited Vibrational Eigenfunctions Using a Modified Single Lanczos Method: Application to Acetylene (HCCH)
    • Xu, D.; Chen, R.; Guo, H. Probing Highly Excited Vibrational Eigenfunctions Using a Modified Single Lanczos Method: Application to Acetylene (HCCH) J. Chem. Phys. 2003, 118, 7273-7282
    • (2003) J. Chem. Phys. , vol.118 , pp. 7273-7282
    • Xu, D.1    Chen, R.2    Guo, H.3
  • 31
    • 84855540110 scopus 로고    scopus 로고
    • Isotope Effect in Normal-to-Local Transition of Acetylene Bending Modes
    • Ma, J.; Xu, D.; Guo, H.; Tyng, V.; Kellman, M. E. Isotope Effect in Normal-to-Local Transition of Acetylene Bending Modes J. Chem. Phys. 2012, 136, 014304
    • (2012) J. Chem. Phys. , vol.136 , pp. 014304
    • Ma, J.1    Xu, D.2    Guo, H.3    Tyng, V.4    Kellman, M.E.5
  • 32
    • 84862830316 scopus 로고    scopus 로고
    • Efficient Quantum Calculation of the Vibrational States of Acetylene
    • Zhang, Z.; Li, B.; Shen, Z.; Ren, Y.; Bian, W. Efficient Quantum Calculation of the Vibrational States of Acetylene Chem. Phys. 2012, 400, 1-7
    • (2012) Chem. Phys. , vol.400 , pp. 1-7
    • Zhang, Z.1    Li, B.2    Shen, Z.3    Ren, Y.4    Bian, W.5
  • 33
    • 2042525558 scopus 로고
    • Vinylidene: Potential Energy Surface and Unimolecular Reaction Dynamics
    • Carrington, T., Jr.; Hubbard, L. M.; Schaefer, H. F.; Miller, W. H. Vinylidene: Potential Energy Surface and Unimolecular Reaction Dynamics J. Chem. Phys. 1984, 80, 4347-4354
    • (1984) J. Chem. Phys. , vol.80 , pp. 4347-4354
    • Carrington, T.1    Hubbard, L.M.2    Schaefer, H.F.3    Miller, W.H.4
  • 34
    • 0002879595 scopus 로고    scopus 로고
    • Quantum Mechanical Calculation of Resonance Tunneling in Acetylene Isomerization via the Vinylidene Intermediate
    • Germann, T. C.; Miller, W. H. Quantum Mechanical Calculation of Resonance Tunneling in Acetylene Isomerization via the Vinylidene Intermediate J. Chem. Phys. 1998, 109, 94-101
    • (1998) J. Chem. Phys. , vol.109 , pp. 94-101
    • Germann, T.C.1    Miller, W.H.2
  • 35
    • 0032217995 scopus 로고    scopus 로고
    • Ab initio Quantum Dynamical Study of the Vinylidene-Acetylene Isomerization
    • Schork, R.; Koppel, H. ab initio Quantum Dynamical Study of the Vinylidene-Acetylene Isomerization Theor. Chem. Acc. 1998, 100, 204-211
    • (1998) Theor. Chem. Acc. , vol.100 , pp. 204-211
    • Schork, R.1    Koppel, H.2
  • 36
    • 0035977636 scopus 로고    scopus 로고
    • Vinylidene! A New View of the H2CC → HCCH Rearrangement from ab initio Molecular Dynamics
    • Hayes, R. L.; Fattal, E.; Govind, N.; Carter, E. A.; Long Live Vinylidene! A New View of the H2CC → HCCH Rearrangement from ab initio Molecular Dynamics J. Am. Chem. Soc. 2001, 123, 641-657
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 641-657
    • Hayes, R.L.1    Fattal, E.2    Govind, N.3    Carter, E.A.4    Live, L.5
  • 37
    • 0035504981 scopus 로고    scopus 로고
    • Barrier Recrossing in the Vinylidene-Acetylene Isomerization Reaction: A Five-Dimensional ab initio Quantum Dynamical Investigation
    • Schork, R.; Koppel, H. Barrier Recrossing in the Vinylidene-Acetylene Isomerization Reaction: A Five-Dimensional ab initio Quantum Dynamical Investigation J. Chem. Phys. 2001, 115, 7907
    • (2001) J. Chem. Phys. , vol.115 , pp. 7907
    • Schork, R.1    Koppel, H.2
  • 38
    • 0037091158 scopus 로고    scopus 로고
    • Reduced Dimensionality Quantum Calculations of Acetylene-Vinylidene Isomerization
    • Zou, S.; Bowman, J. M. Reduced Dimensionality Quantum Calculations of Acetylene-Vinylidene Isomerization J. Chem. Phys. 2002, 116, 6667-6673
    • (2002) J. Chem. Phys. , vol.116 , pp. 6667-6673
    • Zou, S.1    Bowman, J.M.2
  • 39
    • 33745727259 scopus 로고    scopus 로고
    • Accurate Inertias for Large-Amplitude Motions: Improvements on Prevailing Approximations
    • Wong, B. M.; Thom, R. L.; Field, R. W. Accurate Inertias for Large-Amplitude Motions: Improvements on Prevailing Approximations J. Phys. Chem. A 2006, 110, 7406-7413
    • (2006) J. Phys. Chem. A , vol.110 , pp. 7406-7413
    • Wong, B.M.1    Thom, R.L.2    Field, R.W.3
  • 40
    • 84946652777 scopus 로고
    • A Potential Energy Surface for the Ground State of Acetylene, H2C2(X1+g+)
    • Carter, S.; Mills, I. M.; Murrell, J. N. A Potential Energy Surface for the Ground State of Acetylene, H2C2(X1+g+) Mol. Phys. 1980, 41, 191-203
    • (1980) Mol. Phys. , vol.41 , pp. 191-203
    • Carter, S.1    Mills, I.M.2    Murrell, J.N.3
  • 41
    • 84946458074 scopus 로고
    • Potential Models and Local Mode Vibrational Eigenvalue Calculations for Acetylene
    • Halonen, L.; Child, M. S.; Carter, S. Potential Models and Local Mode Vibrational Eigenvalue Calculations for Acetylene Mol. Phys. 1982, 47, 1097-1112
    • (1982) Mol. Phys. , vol.47 , pp. 1097-1112
    • Halonen, L.1    Child, M.S.2    Carter, S.3
  • 42
    • 5744231603 scopus 로고
    • A Refined Quartic Forcefield for Acetylene: Accurate Calculations of the Vibrational Spectrum
    • Bramley, M. J.; Carter, S.; Handy, N. C.; Mills, I. M. A Refined Quartic Forcefield for Acetylene: Accurate Calculations of the Vibrational Spectrum J. Mol. Spectrosc. 1993, 157, 301-336
    • (1993) J. Mol. Spectrosc. , vol.157 , pp. 301-336
    • Bramley, M.J.1    Carter, S.2    Handy, N.C.3    Mills, I.M.4
  • 43
    • 0001596218 scopus 로고    scopus 로고
    • Extended ab initio Studies of the Vinylidene-Acetylene Rearrangement
    • Chang, N.-y.; Shen, M.-y.; Yu, C.-h. Extended ab initio Studies of the Vinylidene-Acetylene Rearrangement J. Chem. Phys. 1997, 106, 3237-3242
    • (1997) J. Chem. Phys. , vol.106 , pp. 3237-3242
    • Chang, N.-Y.1    Shen, M.-Y.2    Yu, C.-H.3
  • 44
    • 0000630672 scopus 로고    scopus 로고
    • An Estimation of the Isomerization Energy of Acetylene
    • Stanton, J. F.; Gauss, J. An Estimation of the Isomerization Energy of Acetylene J. Chem. Phys. 1999, 110, 1831-1832
    • (1999) J. Chem. Phys. , vol.110 , pp. 1831-1832
    • Stanton, J.F.1    Gauss, J.2
  • 45
    • 84885091360 scopus 로고    scopus 로고
    • Vibrational Structure in the Vinylidene Anion Photoelectron Spectrum: Closing the Gap between Theory and Experiment
    • Stanton, J. F.; Gauss, J. Vibrational Structure in the Vinylidene Anion Photoelectron Spectrum: Closing the Gap between Theory and Experiment J. Chem. Phys. 1999, 110, 6079-6080
    • (1999) J. Chem. Phys. , vol.110 , pp. 6079-6080
    • Stanton, J.F.1    Gauss, J.2
  • 46
    • 78650377366 scopus 로고    scopus 로고
    • Accurate MRCI and CC Study of the Most Relevant Stationary Points and Other Topographical Attributes for the Ground-State C2H2 Potential Energy Surface
    • Joseph, S.; Varandas, A. J. C. Accurate MRCI and CC Study of the Most Relevant Stationary Points and Other Topographical Attributes for the Ground-State C2H2 Potential Energy Surface J. Phys. Chem. A 2010, 114, 13277-13287
    • (2010) J. Phys. Chem. A , vol.114 , pp. 13277-13287
    • Joseph, S.1    Varandas, A.J.C.2
  • 47
    • 84888598896 scopus 로고    scopus 로고
    • High-Accuracy Estimates for the Vinylidene-Acetylene Isomerization Energy and the Ground State Rotational Constants of:C¯CH2
    • Lee, H.; Baraban, J. H.; Field, R. W.; Stanton, J. F. High-Accuracy Estimates for the Vinylidene-Acetylene Isomerization Energy and the Ground State Rotational Constants of:C¯CH2 J. Phys. Chem. A 2013, 117, 11679-11683
    • (2013) J. Phys. Chem. A , vol.117 , pp. 11679-11683
    • Lee, H.1    Baraban, J.H.2    Field, R.W.3    Stanton, J.F.4
  • 48
    • 0037449342 scopus 로고    scopus 로고
    • A New ab initio Potential Energy Surface Describing the Acetylene/Vinylidene Isomerization
    • Zou, S.; Bowman, J. M. A New ab initio Potential Energy Surface Describing the Acetylene/Vinylidene Isomerization Chem. Phys. Lett. 2003, 386, 421-424
    • (2003) Chem. Phys. Lett. , vol.386 , pp. 421-424
    • Zou, S.1    Bowman, J.M.2
  • 49
    • 0038609399 scopus 로고    scopus 로고
    • Full Dimensionality Quantum Calculations of Acetylene/Vinylidene Isomerization
    • Zou, S.; Bowman, J. M.; Brown, A. Full Dimensionality Quantum Calculations of Acetylene/Vinylidene Isomerization J. Chem. Phys. 2003, 118, 10012-10023
    • (2003) J. Chem. Phys. , vol.118 , pp. 10012-10023
    • Zou, S.1    Bowman, J.M.2    Brown, A.3
  • 50
    • 22944445166 scopus 로고    scopus 로고
    • Calculating Energy Levels of Isomerizing Tetra-Atomic Molecules: II. The Vibrational States of Acetylene and Vinylidene
    • Kozin, I. N.; Law, M. M.; Tennyson, J.; Hutson, J. M. Calculating Energy Levels of Isomerizing Tetra-Atomic Molecules: II. The Vibrational States of Acetylene and Vinylidene J. Chem. Phys. 2005, 122, 064309
    • (2005) J. Chem. Phys. , vol.122 , pp. 064309
    • Kozin, I.N.1    Law, M.M.2    Tennyson, J.3    Hutson, J.M.4
  • 51
    • 0037159098 scopus 로고    scopus 로고
    • Full Dimensionality Quantum Calculations of Acetylene/Vinylidene Isomerization
    • Zou, S.; Bowman, J. M. Full Dimensionality Quantum Calculations of Acetylene/Vinylidene Isomerization J. Chem. Phys. 2002, 117, 5507-5511
    • (2002) J. Chem. Phys. , vol.117 , pp. 5507-5511
    • Zou, S.1    Bowman, J.M.2
  • 52
    • 33748558835 scopus 로고    scopus 로고
    • Calculating Vibrational Energies and Wave Functions of Vinylidene Using a Contracted Basis with a Locally Reorthogonalized Coupled Two-Term Lanczos Eigensolver
    • Tremblay, J. C.; Carrington, T., Jr. Calculating Vibrational Energies and Wave Functions of Vinylidene Using a Contracted Basis with a Locally Reorthogonalized Coupled Two-Term Lanczos Eigensolver J. Chem. Phys. 2006, 125, 094311
    • (2006) J. Chem. Phys. , vol.125 , pp. 094311
    • Tremblay, J.C.1    Carrington, T.2
  • 53
    • 47249085976 scopus 로고    scopus 로고
    • Efficient Quantum Calculations of Vibrational States of Vinylidene in Full Dimensionality: A Scheme with Combination of Methods
    • Li, B.; Bian, W. Efficient Quantum Calculations of Vibrational States of Vinylidene in Full Dimensionality: A Scheme with Combination of Methods J. Chem. Phys. 2008, 129, 024111
    • (2008) J. Chem. Phys. , vol.129 , pp. 024111
    • Li, B.1    Bian, W.2
  • 54
    • 79251545515 scopus 로고    scopus 로고
    • Full-Dimensional Quantum Dynamics Study of Vinylidene-Acetylene Isomerization: A Scheme Using the Normal Mode Hamiltonian
    • Ren, Y.; Li, B.; Bian, W. Full-Dimensional Quantum Dynamics Study of Vinylidene-Acetylene Isomerization: A Scheme Using the Normal Mode Hamiltonian Phys. Chem. Chem. Phys. 2011, 13, 2052-2061
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 2052-2061
    • Ren, Y.1    Li, B.2    Bian, W.3
  • 55
    • 80052433623 scopus 로고    scopus 로고
    • Accurate Quantum Dynamics Study on the Resonance Decay of Vinylidene
    • Li, B.; Ren, Y.; Bian, W. Accurate Quantum Dynamics Study on the Resonance Decay of Vinylidene ChemPhysChem 2011, 12, 2419-2422
    • (2011) ChemPhysChem , vol.12 , pp. 2419-2422
    • Li, B.1    Ren, Y.2    Bian, W.3
  • 56
    • 84930226886 scopus 로고    scopus 로고
    • Mode-Specific Tunneling Splittings for a Sequential Double-Hydrogen Transfer Case: An Accurate Quantum Mechanical Scheme
    • Ren, Y.; Bian, W. Mode-Specific Tunneling Splittings for a Sequential Double-Hydrogen Transfer Case: An Accurate Quantum Mechanical Scheme J. Phys. Chem. Lett. 2015, 1824-1829
    • (2015) J. Phys. Chem. Lett. , pp. 1824-1829
    • Ren, Y.1    Bian, W.2
  • 57
    • 0041729012 scopus 로고    scopus 로고
    • A Scaled ab initio Potential Energy Surface for Acetylene and Vinylidene
    • Xu, D.; Guo, H.; Zou, S.; Bowman, J. M. A Scaled ab initio Potential Energy Surface for Acetylene and Vinylidene Chem. Phys. Lett. 2003, 377, 582-588
    • (2003) Chem. Phys. Lett. , vol.377 , pp. 582-588
    • Xu, D.1    Guo, H.2    Zou, S.3    Bowman, J.M.4
  • 58
    • 84922439883 scopus 로고    scopus 로고
    • Towards Spectroscopically Accurate Global ab initio Potential Energy Surface for the Acetylene-Vinylidene Isomerization
    • Han, H.; Li, A.; Guo, H. Towards Spectroscopically Accurate Global ab initio Potential Energy Surface for the Acetylene-Vinylidene Isomerization J. Chem. Phys. 2014, 141, 244312
    • (2014) J. Chem. Phys. , vol.141 , pp. 244312
    • Han, H.1    Li, A.2    Guo, H.3
  • 59
    • 84903362821 scopus 로고    scopus 로고
    • Permutation Invariant Polynomial Neural Network Approach to Fitting Potential Energy Surfaces
    • Jiang, B.; Guo, H. Permutation Invariant Polynomial Neural Network Approach to Fitting Potential Energy Surfaces J. Chem. Phys. 2013, 139, 054112
    • (2013) J. Chem. Phys. , vol.139 , pp. 054112
    • Jiang, B.1    Guo, H.2
  • 60
    • 84903362821 scopus 로고    scopus 로고
    • Permutation Invariant Polynomial Neural Network Approach to Fitting Potential Energy Surfaces. II. Four-Atomic Systems
    • Li, J.; Jiang, B.; Guo, H. Permutation Invariant Polynomial Neural Network Approach to Fitting Potential Energy Surfaces. II. Four-Atomic Systems J. Chem. Phys. 2013, 139, 204103
    • (2013) J. Chem. Phys. , vol.139 , pp. 204103
    • Li, J.1    Jiang, B.2    Guo, H.3
  • 61
    • 37149036190 scopus 로고    scopus 로고
    • A Simple and Efficient CCSD(T)-F12 Approximation
    • Adler, T. B.; Knizia, G.; Werner, H.-J. A Simple and Efficient CCSD(T)-F12 Approximation J. Chem. Phys. 2007, 127, 221106
    • (2007) J. Chem. Phys. , vol.127 , pp. 221106
    • Adler, T.B.1    Knizia, G.2    Werner, H.-J.3
  • 62
    • 59949093519 scopus 로고    scopus 로고
    • Simplified CCSD(T)-F12 Methods: Theory and Benchmarks
    • Knizia, G.; Adler, T. B.; Werner, H.-J. Simplified CCSD(T)-F12 Methods: Theory and Benchmarks J. Chem. Phys. 2009, 130, 054104
    • (2009) J. Chem. Phys. , vol.130 , pp. 054104
    • Knizia, G.1    Adler, T.B.2    Werner, H.-J.3
  • 63
    • 40149107023 scopus 로고    scopus 로고
    • Systematically Convergent Basis Sets for Explicitly Correlated Wavefunctions: The Atoms H, He, B-Ne, and Al-Ar
    • Peterson, K. A.; Adler, T. B.; Werner, H.-J. Systematically Convergent Basis Sets for Explicitly Correlated Wavefunctions: The Atoms H, He, B-Ne, and Al-Ar J. Chem. Phys. 2008, 128, 084102
    • (2008) J. Chem. Phys. , vol.128 , pp. 084102
    • Peterson, K.A.1    Adler, T.B.2    Werner, H.-J.3
  • 64
    • 76349116818 scopus 로고    scopus 로고
    • Correlation Consistent Basis Sets for Molecular Core-Valence Effects with Explicitly Correlated Wave Functions: The Atoms B-Ne and Al-Ar
    • Hill, J. G.; Mazumder, S.; Peterson, K. A. Correlation Consistent Basis Sets for Molecular Core-Valence Effects with Explicitly Correlated Wave Functions: The Atoms B-Ne and Al-Ar J. Chem. Phys. 2010, 132, 054108
    • (2010) J. Chem. Phys. , vol.132 , pp. 054108
    • Hill, J.G.1    Mazumder, S.2    Peterson, K.A.3
  • 65
    • 77249173876 scopus 로고    scopus 로고
    • Survey of Ar-Tagged Predissociation and Vibrationally Mediated Photodetachment Spectroscopies of the Vinylidene Anion, C2H2-
    • Gerardi, H. K.; Breen, K. J.; Guasco, T. L.; Weddle, G. H.; Gardenier, G. H.; Laaser, J. E.; Johnson, M. A. Survey of Ar-Tagged Predissociation and Vibrationally Mediated Photodetachment Spectroscopies of the Vinylidene Anion, C2H2- J. Phys. Chem. A 2010, 114, 1592-1601
    • (2010) J. Phys. Chem. A , vol.114 , pp. 1592-1601
    • Gerardi, H.K.1    Breen, K.J.2    Guasco, T.L.3    Weddle, G.H.4    Gardenier, G.H.5    Laaser, J.E.6    Johnson, M.A.7
  • 67
    • 77950103184 scopus 로고    scopus 로고
    • Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting Via Monomial Symmetrization
    • Xie, Z.; Bowman, J. M. Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting Via Monomial Symmetrization J. Chem. Theor. Comp. 2010, 6, 26-34
    • (2010) J. Chem. Theor. Comp. , vol.6 , pp. 26-34
    • Xie, Z.1    Bowman, J.M.2
  • 68
    • 0036069151 scopus 로고    scopus 로고
    • A General Variational Algorithm to Calculate Vibrational Energy Levels of Tetraatomic Molecules
    • Yu, H.-G.; Muckerman, J. T. A General Variational Algorithm to Calculate Vibrational Energy Levels of Tetraatomic Molecules J. Mol. Spectrosc. 2002, 214, 11-20
    • (2002) J. Mol. Spectrosc. , vol.214 , pp. 11-20
    • Yu, H.-G.1    Muckerman, J.T.2
  • 69
    • 0035868441 scopus 로고    scopus 로고
    • Six-Dimensional Quantum Calculation of Highly Excited Vibrational Energy Levels of Hydrogen Peroxide and Its Deuterated Isotopomers
    • Chen, R.; Ma, G.; Guo, H. Six-Dimensional Quantum Calculation of Highly Excited Vibrational Energy Levels of Hydrogen Peroxide and Its Deuterated Isotopomers J. Chem. Phys. 2001, 114, 4763-4774
    • (2001) J. Chem. Phys. , vol.114 , pp. 4763-4774
    • Chen, R.1    Ma, G.2    Guo, H.3
  • 70
    • 0000229685 scopus 로고    scopus 로고
    • Discrete-Variable Representations and Their Utilization
    • Light, J. C.; Carrington, T., Jr. Discrete-Variable Representations and Their Utilization Adv. Chem. Phys. 2000, 114, 263-310
    • (2000) Adv. Chem. Phys. , vol.114 , pp. 263-310
    • Light, J.C.1    Carrington, T.2
  • 71
    • 0000291562 scopus 로고
    • Potential Optimized Discrete Variable Representation
    • Echave, J.; Clary, D. C. Potential Optimized Discrete Variable Representation Chem. Phys. Lett. 1992, 190, 225-230
    • (1992) Chem. Phys. Lett. , vol.190 , pp. 225-230
    • Echave, J.1    Clary, D.C.2
  • 72
    • 12144262727 scopus 로고
    • The Discrete Variable Representation of a Triatomic Hamiltonian in Bond Length Bond Angle Coordinates
    • Wei, H.; Carrington, T., Jr. The Discrete Variable Representation of a Triatomic Hamiltonian in Bond Length Bond Angle Coordinates J. Chem. Phys. 1992, 97, 3029-3037
    • (1992) J. Chem. Phys. , vol.97 , pp. 3029-3037
    • Wei, H.1    Carrington, T.2
  • 73
    • 79960914651 scopus 로고    scopus 로고
    • Full-Dimensional Quantum State Resolved Predissociation Dynamics of HCO2 Prepared by Photodetaching HCO2-
    • Ma, J.; Guo, H. Full-Dimensional Quantum State Resolved Predissociation Dynamics of HCO2 Prepared by Photodetaching HCO2- Chem. Phys. Lett. 2011, 511, 193-195
    • (2011) Chem. Phys. Lett. , vol.511 , pp. 193-195
    • Ma, J.1    Guo, H.2
  • 74
    • 84892948192 scopus 로고    scopus 로고
    • Imaging Dynamics on the F + H2O → HF + OH Potential Energy Surfaces from Wells to Barriers
    • Otto, R.; Ma, J.; Ray, A. W.; Daluz, J. S.; Li, J.; Guo, H.; Continetti, R. E. Imaging Dynamics on the F + H2O → HF + OH Potential Energy Surfaces from Wells to Barriers Science 2014, 343, 396-399
    • (2014) Science , vol.343 , pp. 396-399
    • Otto, R.1    Ma, J.2    Ray, A.W.3    Daluz, J.S.4    Li, J.5    Guo, H.6    Continetti, R.E.7
  • 75
    • 45149101350 scopus 로고    scopus 로고
    • Recursive Solutions to Large Eigenproblems in Molecular Spectroscopy and Reaction Dynamics
    • Guo, H. Recursive Solutions to Large Eigenproblems in Molecular Spectroscopy and Reaction Dynamics Rev. Comput. Chem. 2007, 25, 285-347
    • (2007) Rev. Comput. Chem. , vol.25 , pp. 285-347
    • Guo, H.1
  • 76
    • 0033148838 scopus 로고    scopus 로고
    • The Chebyshev Propagator for Quantum Systems
    • Chen, R.; Guo, H. The Chebyshev Propagator for Quantum Systems Comput. Phys. Commun. 1999, 119, 19-31
    • (1999) Comput. Phys. Commun. , vol.119 , pp. 19-31
    • Chen, R.1    Guo, H.2
  • 77
    • 0000845295 scopus 로고    scopus 로고
    • A Time-Independent Theory of Photodissociation Based on Polynomial Propagation
    • Guo, H. A Time-Independent Theory of Photodissociation Based on Polynomial Propagation J. Chem. Phys. 1998, 108, 2466-2472
    • (1998) J. Chem. Phys. , vol.108 , pp. 2466-2472
    • Guo, H.1
  • 78
    • 0030217421 scopus 로고    scopus 로고
    • Vibrational Energy Flow in Highly Excited Molecules: Role of Intramolecular Vibrational Redistribution
    • Nesbitt, D. J.; Field, R. W. Vibrational Energy Flow in Highly Excited Molecules: Role of Intramolecular Vibrational Redistribution J. Phys. Chem. 1996, 100, 12735-12756
    • (1996) J. Phys. Chem. , vol.100 , pp. 12735-12756
    • Nesbitt, D.J.1    Field, R.W.2
  • 79
    • 84872353378 scopus 로고    scopus 로고
    • Hierarchies of Intramolecular Vibration-Rotation Dynamical Processes in Acetylene up to 13,000 cm-1
    • Perry, D. S.; Martens, J.; Amyay, B.; Herman, M. Hierarchies of Intramolecular Vibration-Rotation Dynamical Processes in Acetylene up to 13,000 cm-1 Mol. Phys. 2012, 110, 2687-2705
    • (2012) Mol. Phys. , vol.110 , pp. 2687-2705
    • Perry, D.S.1    Martens, J.2    Amyay, B.3    Herman, M.4


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