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

• Published in: Chemical physics letters 2002-06, Vol.359 (5), p.373-380
• Main Authors: Yu, Hai-tao, Fu, Hong-gang, Chi, Yu-juan, Huang, Xu-ri, Li, Ze-sheng, Sun, Chia-chung
• Format: Article
• Language: English
• Subjects: Ab initio calculations; Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Corrections to electronic structure; Electron correlation calculations for atoms and molecules; Electron-correlation calculations for polyatomic molecules; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; Physics
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/S0009-2614(02)00760-1

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 can 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.