A CASPT2 study of the doublet potential energy surface for the CH(X2Π)+N2(X1Σ+g) reaction

被引：12
|
作者：
Takayanagi, T [1 ]
机构：
[1] Japan Atom Energy Res Inst, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[2] Inst Mol Sci, Dept Theoret Studies, Okazaki, Aichi 4448585, Japan
来源：
CHEMICAL PHYSICS LETTERS | 2003年 / 368卷 / 3-4期
关键词：
D O I：
10.1016/S0009-2614(02)01887-0
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：
The HCN2 --> H + NCN((3)Sigma(g)(-)) reaction, which is a key process in the CH((2)Pi) + N-2 reaction mechanisms, has been studied using the ab initio electronic structure method at the CASPT2 level theory. First, we calculated two-dimensional potential energy surfaces as a function of two appropriate coordinates in order to understand overall mechanisms. Then, full-dimensional stationary point searches have been carried out using locally interpolated potential energy surfaces. Our calculations strongly support the recent proposal of Lin and co-workers that the CH((2)Pi) + N2 reaction does not yield spin-forbidden N(S-4) + HCN products but yield spin-allowed H (S-2) + NCN((3)Sigma(g)(-)) products. (C) 2002 Published by Elsevier Science B.V.
引用
收藏
页码：393 / 398
页数：6
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