On the calculation of vibrational energy relaxation rate constants from centroid molecular dynamics simulations

Qiang Shi; Eitan Geva

doi:10.1063/1.1613636

On the calculation of vibrational energy relaxation rate constants from centroid molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.1613636 ◽

2003 ◽

Vol 119 (17) ◽

pp. 9030-9046 ◽

Cited By ~ 28

Author(s):

Qiang Shi ◽

Eitan Geva

Keyword(s):

Molecular Dynamics ◽

Relaxation Rate ◽

Molecular Dynamics Simulations ◽

Rate Constants ◽

Vibrational Energy ◽

Energy Relaxation ◽

Vibrational Energy Relaxation ◽

Dynamics Simulations

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Nonequilibrium molecular dynamics simulations of vibrational energy relaxation of HOD in D2O

The Journal of Chemical Physics ◽

10.1063/1.3126781 ◽

2009 ◽

Vol 130 (17) ◽

pp. 174507 ◽

Cited By ~ 27

Author(s):

Alexander Kandratsenka ◽

Jörg Schroeder ◽

Dirk Schwarzer ◽

Vyacheslav S. Vikhrenko

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Vibrational Energy ◽

Energy Relaxation ◽

Nonequilibrium Molecular Dynamics ◽

Vibrational Energy Relaxation ◽

Dynamics Simulations

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Vibrational energy relaxation rate constants from linear response theory

The Journal of Chemical Physics ◽

10.1063/1.1562611 ◽

2003 ◽

Vol 118 (16) ◽

pp. 7562 ◽

Cited By ~ 18

Author(s):

Qiang Shi ◽

Eitan Geva

Keyword(s):

Relaxation Rate ◽

Rate Constants ◽

Linear Response ◽

Vibrational Energy ◽

Linear Response Theory ◽

Energy Relaxation ◽

Response Theory ◽

Vibrational Energy Relaxation

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Calculating Vibrational Energy Relaxation Rates from Classical Molecular Dynamics Simulations: Quantum Correction Factors for Processes Involving Vibration−Vibration Energy Transfer†

The Journal of Physical Chemistry B ◽

10.1021/jp010602k ◽

2001 ◽

Vol 105 (28) ◽

pp. 6716-6721 ◽

Cited By ~ 61

Author(s):

J. L. Skinner ◽

Kisam Park

Keyword(s):

Molecular Dynamics ◽

Energy Transfer ◽

Molecular Dynamics Simulations ◽

Quantum Correction ◽

Vibrational Energy ◽

Vibration Energy ◽

Correction Factors ◽

Relaxation Rates ◽

Vibrational Energy Relaxation ◽

Dynamics Simulations

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Comparison between the Landau–Teller and flux-flux methods for computing vibrational energy relaxation rate constants in the condensed phase

The Journal of Chemical Physics ◽

10.1063/1.2753155 ◽

2007 ◽

Vol 127 (5) ◽

pp. 054504 ◽

Cited By ~ 16

Author(s):

Irina Navrotskaya ◽

Eitan Geva

Keyword(s):

Relaxation Rate ◽

Condensed Phase ◽

Rate Constants ◽

Vibrational Energy ◽

Energy Relaxation ◽

Vibrational Energy Relaxation

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Molecular dynamics simulation of vibrational energy relaxation of highly excited molecules in fluids. I. General considerations

The Journal of Chemical Physics ◽

10.1063/1.478422 ◽

1999 ◽

Vol 110 (11) ◽

pp. 5273-5285 ◽

Cited By ~ 16

Author(s):

V. S. Vikhrenko ◽

C. Heidelbach ◽

D. Schwarzer ◽

V. B. Nemtsov ◽

J. Schroeder

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Vibrational Energy ◽

Energy Relaxation ◽

Dynamics Simulation ◽

Vibrational Energy Relaxation ◽

Excited Molecules

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Vibrational Energy Relaxation in Liquid Oxygen from a Semiclassical Molecular Dynamics Simulation

The Journal of Physical Chemistry A ◽

10.1021/jp0304982 ◽

2003 ◽

Vol 107 (43) ◽

pp. 9070-9078 ◽

Cited By ~ 66

Author(s):

Qiang Shi ◽

Eitan Geva

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Vibrational Energy ◽

Energy Relaxation ◽

Dynamics Simulation ◽

Liquid Oxygen ◽

Vibrational Energy Relaxation

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Molecular dynamics simulation of hydrogen isotope-terminated silicon(111) and (110) surfaces: calculation of vibrational energy relaxation rates of hydrogen isotope stretching modes

Chemical Physics Letters ◽

10.1016/s0009-2614(00)00012-9 ◽

2000 ◽

Vol 318 (1-3) ◽

pp. 7-14 ◽

Cited By ~ 6

Author(s):

Ying-Chieh Sun ◽

Hsiu-Feng Lu ◽

Ming-Shun Ho

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Hydrogen Isotope ◽

Vibrational Energy ◽

Energy Relaxation ◽

Dynamics Simulation ◽

Relaxation Rates ◽

Vibrational Energy Relaxation

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Molecular Dynamics Simulations of Vibrational Energy Distribution in Vibrational Cooling and Heating

The Journal of Physical Chemistry ◽

10.1021/jp952916b ◽

1996 ◽

Vol 100 (22) ◽

pp. 9495-9499 ◽

Cited By ~ 2

Author(s):

Hackjin Kim ◽

Youngdo Won

Keyword(s):

Molecular Dynamics ◽

Energy Distribution ◽

Molecular Dynamics Simulations ◽

Vibrational Energy ◽

Vibrational Cooling ◽

Dynamics Simulations ◽

Vibrational Energy Distribution

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Molecular dynamics simulations of reactions on metal surfaces: rate constants for selected diatomic dissociation reactions

Surface Science ◽

10.1016/s0039-6028(97)00186-6 ◽

1997 ◽

Vol 385 (1) ◽

pp. 77-86 ◽

Cited By ~ 14

Author(s):

Jason Gislason ◽

Harrell Sellers

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Rate Constants ◽

Metal Surfaces ◽

Dynamics Simulations

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Comparison of transition state theory rate constants for internal conformational motion with those obtained from molecular dynamics simulations

Polymer ◽

10.1016/s1089-3156(00)00027-1 ◽

2002 ◽

Vol 43 (2) ◽

pp. 615-620

Author(s):

B.C. Hathorn ◽

B.G. Sumpter ◽

D.W. Noid

Keyword(s):

Molecular Dynamics ◽

Transition State ◽

Molecular Dynamics Simulations ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Conformational Motion ◽

Dynamics Simulations

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