State-to-State Quantum Reactive Scattering Calculations and Rate Constant for Nitrogen Atoms in Collision with NO Radicals at Low Temperatures

被引：20

作者：

Jorfi, A. ^{[1
]}

Honvault, P. ^{[1
]}

机构：

[1] Univ Franche Comte, CNRS, UMR 6213, Inst UTINAM, F-25030 Besancon, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2009年 / 113卷 / 40期

关键词：

POTENTIAL-ENERGY SURFACE; PLUS H REACTION; ATMOSPHERIC REACTION; (1)SIGMA(+)(G))+O(P-3) REACTION; CROSS-SECTIONS; AB-INITIO; DYNAMICS; N(S-4); OH;

D O I：

10.1021/jp907865a

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：

Total and state-to-state probabilities have been determined for the N + NO -> N-2 + O reaction for collision energies up to 0.6 eV using a time-independent quantum mechanical method. The probabilities as a function of collision energy show broad oscillations, in strong contrast with previous theoretical results obtained by means of a time-dependent wave packet method that show a dense resonance structure. The rate constant has been calculated in the J-shifting approach for temperatures between 10 and 400 K. It is in good agreement with previous theoretical results obtained only at 100 K and above 200 K and experiments in a wide temperature range.

引用

页码：10648 / 10651

页数：4

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