Computational study on structures, isomerization, and dissociation of [Si, N, C, S]+ isomers

被引：15
|
作者：
Yu, HT
Fu, HG [1 ]
Chi, YJ
Huang, XR
Li, ZS
Sun, CC
机构：
[1] Heilongjiang Univ, Coll Chem & Chem Engn, Harbin 150080, Heilongjiang Pr, Peoples R China
[2] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & COmputat Chem, Changchun 130023, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2002年 / 359卷 / 5-6期
基金：
中国国家自然科学基金;
关键词：
D O I：
10.1016/S0009-2614(02)00760-1
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：
A singlet potential energy surface (PES) of the [Si, N C, S](+) system is investigated by means of MP2 and QCISD(T) (single-point) methods. Four linear isomers of [Si, N, C, S](+) system are found to be kinetically stable and should be experimentally observable. The linear isomer SiNCS+ is the thermodynamically most stable, followed by SSiCN+, SSiNC+ and SiCNS+. No cyclic kinetically stable isomers are found. For the isomer SiNCS+, several isomerizations call very favorably compete with its direct dissociation, and thus, the very recent mass spectrometric experiment can reasonably be interpreted by analyzing the structures and bonding. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：373 / 380
页数：8
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