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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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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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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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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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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Quantum reaction dynamics of O(3P)+HCl on a new ab initio potential energy surface

The Journal of Chemical Physics ◽

10.1063/1.481917 ◽

2000 ◽

Vol 113 (3) ◽

pp. 1018-1026 ◽

Author(s):

Katsuyuki Nobusada ◽

Hiroki Nakamura ◽

Yongjing Lin ◽

B. Ramachandran

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Reaction Dynamics ◽

Quantum Reaction

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A global ab initio potential energy surface for HNO (a3A″) and quantum mechanical studies of vibrational states and reaction dynamics

The Journal of Chemical Physics ◽

10.1063/1.3592375 ◽

2011 ◽

Vol 134 (19) ◽

pp. 194309 ◽

Author(s):

Anyang Li ◽

Changjian Xie ◽

Daiqian Xie ◽

Hua Guo

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Reaction Dynamics ◽

Quantum Mechanical ◽

Vibrational States ◽

Mechanical Studies

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Ab initio interpolated potential energy surface and classical reaction dynamics for HCO++H, HOC++H, and deuterated analogues

The Journal of Chemical Physics ◽

10.1063/1.2181571 ◽

2006 ◽

Vol 124 (12) ◽

pp. 124318 ◽

Author(s):

Gloria E. Moyano ◽

Seth A. Jones ◽

Michael A. Collins

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Reaction Dynamics

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An accurate, global, ab initio potential energy surface for the H + 3 molecule

Molecular Physics ◽

10.1080/002689700162540 ◽

2000 ◽

Vol 98 (5) ◽

pp. 261-273 ◽

Author(s):

Oleg L. Polyansky, Rita Prosmiti, Wim Kl

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

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AB INITIO EXPLORATION OF THE POTENTIAL ENERGY SURFACE OF THE O2-SO2 OPEN-SHELL COMPLEX.

Proceedings of the 71st International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2016.tk12 ◽

2016 ◽

Author(s):

Wafaa Fawzy ◽

Jon Hougen

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

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