Quantum dynamics study on the CHIPR potential energy surface for the hydroperoxyl radical: The reactions O plus OH ⇆ O2 + H

被引：14

作者：

Teixidor, Marc Moix ^{[1
]}

Varandas, Antonio J. C.

机构：

[1] Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal

来源：

JOURNAL OF CHEMICAL PHYSICS | 2015年 / 142卷 / 01期

关键词：

TOTAL ANGULAR-MOMENTUM; CLASSICAL TRAJECTORY CALCULATIONS; MECHANICAL RATE CONSTANTS; THERMAL RATE COEFFICIENT; INTEGRAL CROSS-SECTIONS; EVALUATED KINETIC-DATA; LOG-DERIVATIVE METHOD; GROUND-STATE HO2; SHOCK-TUBE; SCATTERING CALCULATIONS;

D O I：

10.1063/1.4905292

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Quantum scattering calculations of the O(P-3) + OH((2)Pi) reversible arrow O-2((3)Sigma(-)(g)) + H(S-2) reactions are presented using the combined-hyperbolic-inverse-power-representation potential energy surface [A. J. C. Varandas, J. Chem. Phys. 138, 134117 (2013)], which employs a realistic, ab initio-based, description of both the valence and long-range interactions. The calculations have been performed with the ABC time-independent quantum reactive scattering computer program based on hyperspherical coordinates. The reactivity of both arrangements has been investigated, with particular attention paid to the effects of vibrational excitation. By using the J-shifting approximation, rate constants are also reported for both the title reactions. (C) 2015 AIP Publishing LLC.

引用

页数：10

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