Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H+C2H6 reaction

Arindam Chakraborty; Yan Zhao; Hai Lin; Donald G. Truhlar

doi:10.1063/1.2132276

Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H+C2H6 reaction

The Journal of Chemical Physics ◽

10.1063/1.2132276 ◽

2006 ◽

Vol 124 (4) ◽

pp. 044315 ◽

Cited By ~ 34

Author(s):

Arindam Chakraborty ◽

Yan Zhao ◽

Hai Lin ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Molecular Mechanics ◽

Rate Constants ◽

Energy Surface ◽

Isotope Effects ◽

Valence Bond ◽

Kinetic Isotope Effects ◽

Direct Dynamics ◽

Kinetic Isotope

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The SiH4+H→SiH3+H2 reaction: Potential energy surface, rate constants, and kinetic isotope effects

The Journal of Chemical Physics ◽

10.1063/1.476581 ◽

1998 ◽

Vol 109 (2) ◽

pp. 466-473 ◽

Cited By ~ 27

Author(s):

J. Espinosa-Garcı́a ◽

J. Sansón ◽

J. C. Corchado

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Reaction Potential

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Analytical potential energy surface for the GeH4+H→GeH3+H2 reaction: Thermal and vibrational-state selected rate constants and kinetic isotope effects

The Journal of Chemical Physics ◽

10.1063/1.479845 ◽

1999 ◽

Vol 111 (20) ◽

pp. 9330-9336 ◽

Cited By ~ 6

Author(s):

J. Espinosa-Garcı́a

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Vibrational State ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Analytical Potential

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Potential energy surface for the CH3+HBr→CH4+Br hydrogen abstraction reaction: Thermal and state-selected rate constants, and kinetic isotope effects

The Journal of Chemical Physics ◽

10.1063/1.1490917 ◽

2002 ◽

Vol 117 (5) ◽

pp. 2076-2086 ◽

Cited By ~ 9

Author(s):

J. Espinosa-Garcı́a

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Energy Surface ◽

Isotope Effects ◽

Hydrogen Abstraction ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Potential energy surface for a seven-atom reaction. Thermal rate constants and kinetic isotope effects for CH4+OH

The Journal of Chemical Physics ◽

10.1063/1.481148 ◽

2000 ◽

Vol 112 (13) ◽

pp. 5731-5739 ◽

Cited By ~ 43

Author(s):

J. Espinosa-Garcı́a ◽

J. C. Corchado

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Thermal Rate Constants

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Analytical potential energy surface for the CH4+O(3P)→CH3+OH reaction. Thermal rate constants and kinetic isotope effects

Physical Chemistry Chemical Physics ◽

10.1039/b001038n ◽

2000 ◽

Vol 2 (10) ◽

pp. 2345-2351 ◽

Cited By ~ 40

Author(s):

J. Espinosa-García ◽

J. C. García-Bernáldez

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Rate Constants ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Thermal Rate Constants ◽

Analytical Potential

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Kinetic isotope effects for the H2+ C2H ↔ C2H2+ H reaction based on the ab initio calculations and a global potential energy surface

International Journal of Chemical Kinetics ◽

10.1002/kin.20482 ◽

2010 ◽

Vol 42 (5) ◽

pp. 289-298 ◽

Cited By ~ 1

Author(s):

Liping Ju ◽

Dongsheng Wang

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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Thermal Rate Coefficients and Kinetic Isotope Effects for the Reaction OH + CH4 → H2O + CH3 on an ab Initio-Based Potential Energy Surface

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.8b01201 ◽

2018 ◽

Vol 122 (10) ◽

pp. 2645-2652 ◽

Cited By ~ 6

Author(s):

Jun Li ◽

Hua Guo

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Rate Coefficients ◽

Kinetic Isotope

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An Improved Potential Energy Surface for the H2Cl System and Its Use for Calculations of Rate Coefficients and Kinetic Isotope Effects

The Journal of Physical Chemistry ◽

10.1021/jp960781j ◽

1996 ◽

Vol 100 (32) ◽

pp. 13575-13587 ◽

Cited By ~ 68

Author(s):

Thomas C. Allison ◽

Gillian C. Lynch ◽

Donald G. Truhlar ◽

Mark S. Gordon

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Rate Coefficients ◽

Kinetic Isotope

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Comment on “An Improved Potential Energy Surface for the H2Cl System and Its Use for Calculations of Rate Coefficients and Kinetic Isotope Effects” and “Quantum Mechanical Rate Coefficients for the Cl + H2Reaction”

The Journal of Physical Chemistry ◽

10.1021/jp963086k ◽

1996 ◽

Vol 100 (51) ◽

pp. 20172-20172 ◽

Cited By ~ 4

Author(s):

S. S. Kumaran ◽

J. V. Michael

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Rate Coefficients ◽

Quantum Mechanical ◽

Kinetic Isotope

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Ab Initio Calculations of Stationary Points on the Potential Energy Surface and Determination of Kinetic Isotope Effects for the Reaction of CO with Cu2O

Cluster Models for Surface and Bulk Phenomena - NATO ASI Series ◽

10.1007/978-1-4684-6021-6_33 ◽

1992 ◽

pp. 423-432

Author(s):

K. Poljanec ◽

M. Hodosceck ◽

I. Kobal

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Stationary Points ◽

Kinetic Isotope

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