Reaction dynamics of chlorine atom with methane: Dual-level ab initio analytic potential energy surface and isotope effects

The Journal of Chemical Physics ◽

10.1063/1.480039 ◽

1999 ◽

Vol 111 (15) ◽

pp. 6693-6704 ◽

Author(s):

Hua-Gen Yu ◽

Gunnar Nyman

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Chlorine Atom ◽

Energy Surface ◽

Isotope Effects ◽

Reaction Dynamics ◽

Analytic 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 ◽

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 ◽

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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Cl+HD reaction dynamics from quasiclassical trajectory calculation on a new ab initio potential energy surface

Chemical Physics ◽

10.1016/s0301-0104(01)00445-1 ◽

2001 ◽

Vol 272 (1) ◽

pp. 61-68 ◽

Author(s):

Changsheng Shen ◽

Tao Wu ◽

Guanzhi Ju ◽

Wensheng Bian

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Reaction Dynamics ◽

Trajectory Calculation ◽

Quasiclassical Trajectory Calculation

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Ab initio ground potential energy surface and quasiclassical trajectory study of the O(1D)+CH4(X 1A1)→OH(X 2Π)+CH3(X 2A2″) reaction dynamics

The Journal of Chemical Physics ◽

10.1063/1.480236 ◽

1999 ◽

Vol 111 (19) ◽

pp. 8913-8924 ◽

Author(s):

Miguel González ◽

Jordi Hernando ◽

Irene Baños ◽

R. Sayós

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Reaction Dynamics ◽

Ground Potential

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A centrifugal sudden distorted wave study of the chlorine atom + hydrogen chloride .fwdarw. chlorine hydride + chlorine atom reaction: results for a scaled and fitted ab initio potential energy surface having a noncollinear reaction path

The Journal of Physical Chemistry ◽

10.1021/j100322a030 ◽

1988 ◽

Vol 92 (11) ◽

pp. 3190-3195 ◽

Author(s):

George C. Schatz ◽

B. Amaee ◽

J. N. L. Connor

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Hydrogen Chloride ◽

Chlorine Atom ◽

Energy Surface ◽

Reaction Path ◽

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Ab Initio-Based Global Potential Energy Surface and Reaction Dynamics for H2S + C

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c05856 ◽

2020 ◽

Vol 124 (39) ◽

pp. 7901-7910

Author(s):

Marziyeh Sadat Masoumpour ◽

Marzieh Daryanavard

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Reaction Dynamics

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Ab initio potential energy surface of CH+2 and reaction dynamics of H + CH+

Physical Chemistry Chemical Physics ◽

10.1039/c1cp20212j ◽

2011 ◽

Vol 13 (21) ◽

pp. 10285 ◽

Author(s):

Robert Warmbier ◽

Ralf Schneider

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Reaction Dynamics

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The gas-phase reaction of silylene with acetaldehyde. Part 1. Direct rate studies, isotope effects, RRKM modelling and ab initio studies of the potential energy surface

Physical Chemistry Chemical Physics ◽

10.1039/b009600h ◽

2001 ◽

Vol 3 (12) ◽

pp. 2343-2351 ◽

Author(s):

R. Becerra ◽

J. P. Cannady ◽

R. Walsh

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Gas Phase ◽

Energy Surface ◽

Isotope Effects ◽

Phase Reaction ◽

Gas Phase Reaction

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A quasiclassical trajectory study of the H+H2O→OH+H2 reaction dynamics at 1.4 eV collision energy on a new ab initio potential energy surface

Chemical Physics Letters ◽

10.1016/s0009-2614(02)00376-7 ◽

2002 ◽

Vol 356 (1-2) ◽

pp. 120-126 ◽

Author(s):

J.F. Castillo ◽

F.J. Aoiz ◽

L. Bañares

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Collision Energy ◽

Energy Surface ◽

Reaction Dynamics

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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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