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

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

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

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

Quasi-classical trajectory study of the O(1D) + HF reaction dynamics on 11A′ potential energy surface

2011 ◽  
Vol 89 (6) ◽  
pp. 650-656 ◽  
Author(s):  
Juan Zhao
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Collision Energy ◽  
Energy Surface ◽  
Theoretical Foundation ◽  
Singlet State ◽  
Reaction Dynamics ◽  
Classical Trajectory ◽  
Isotopic Substitution ◽  
Title Reaction

The quasi-classical trajectory (QCT) calculations for the title reaction were carried out using the recently developed, accurate potential energy surface (PES) of the [Formula: see text] singlet state of the OHF system The integral cross section and the product rotational alignment factor [Formula: see text] were calculated as a function of collision energy. In addition, I discovered the effect of isotopic substitution on stereodynamics for the title reaction, and the influence of the rotation excitation of the reagent on stereodynamics is also presented. Both the scalar and vector properties of the reaction O(1D) + HF → OH + F(2P) are studied in this paper. It was found that the reaction is mainly controlled by an indirect reaction mechanism, and that the deep noncollinear insertion HOF well has a great impact on the dynamics of the reaction. The conclusions drawn in this paper will draw from references to similar reactions, and provide a theoretical foundation for related experiments.

Theoretical study of the O(3P) + C2H6 reaction based on a new ab initio-based global potential energy surface

2020 ◽  
Vol 22 (39) ◽  
pp. 22591-22601
Author(s):  
J. Espinosa-Garcia ◽  
C. Rangel ◽  
J. C. Corchado ◽  
M. Garcia-Chamorro
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Collision Energy ◽  
Energy Surface ◽  
Theoretical Study

The QCT cold OH(v,j) product vibrational and rotational distributions (computed at a collision energy of 15 kcal mol−1) agree with experiments.

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