A full dimensional potential for H2O2 (X1A) covering all dissociation channels

2017 ◽  
Vol 19 (2) ◽  
pp. 1378-1388 ◽  
Author(s):  
Daniela V. Coelho ◽  
João Brandão
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Singlet State ◽  
Ground Singlet State

A full dimensional potential energy surface for the H2O2 ground singlet state including all the dissociation channels.

Dynamics and kinetics of the OH + HO2 → H2O + O2 (1Δg) reaction on a global full-dimensional singlet-state potential energy surface

2020 ◽  
Vol 22 (45) ◽  
pp. 26330-26339
Author(s):  
Xiaoxiao Lu ◽  
Bina Fu ◽  
Dong H. Zhang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Singlet State ◽  
Reaction Dynamics ◽  
State Potential ◽  
Kinetics Of

The reaction dynamics and kinetics of OH + HO2 → H2O + O2 on the singlet state were revealed by theory, based on an accurate full-dimensional PES.

A new analytical potential energy surface for the singlet state of He2H+

2012 ◽  
Vol 136 (9) ◽  
pp. 094307 ◽  
Author(s):  
Jing-Juan Liang ◽  
Chuan-Lu Yang ◽  
Li-Zhi Wang ◽  
Qing-Gang Zhang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Singlet State ◽  
Analytical Potential

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.

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