Rate coefficients for the N+O2 reaction computed on an ab initio potential energy surface
Rate coefficients for the N+O2 reaction computed on an ab initio potential energy surface
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在从头计算势能面上计算的 N O2 反应的速率系数
DOI：
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发表时间：
1995
期刊：
影响因子：
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通讯作者：
S. Crocchianti
中科院分区：
文献类型：
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作者：
G. S. Valli;R. Orru;E. Clementi;A. Laganà;S. Crocchianti
在完全活性空间自洽场（CASSCF）和多参考单-双组态相互作用（MR-SDCI）水平上对N+O2反应的势能面进行了精确计算。分析了计算势能值的特点，并与已有的从头计算结果和实验数据进行了比较。比较已扩展到反应的动力学性质。
Accurate calculations of the potential energy surface of the N+O2 reaction have been performed at complete active space self‐consistent field (CASSCF) and multireference single–double configuration interaction (MR‐SDCI) levels. Features of the calculated potential energy values are analyzed and compared with those of previous ab initio calculations and experimental data. The comparison has been extended to kinetic properties of the reaction.