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期刊论文

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

付宏刚Hai-tao Yu ab Hong-gang Fu a* Yu-juan Chi a Xu-ri Huang b Ze-sheng Li b Chia-chung Sun b

Chemical Physics Letters 359(2002)373-380,-0001,():

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摘要/描述

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

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