Theoretical studies on molecular structures and stability of SiNP

被引：0
|
作者：
Yu, JK
Chen, GH
Huang, XR [1 ]
Li, Z
Sun, CC
机构：
[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
[2] Mudanjiang Normal Coll, Dept Chem, Mudanjiang 157012, Peoples R China
来源：
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE | 2005年 / 26卷 / 05期
关键词：
B3LYP; SiNP; isomer; potential energy surface(PES); structure;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The singlet and triplet potentical energy surfaces (PES) of SiNP are investigated at the B3LYP, QCISD and CCSD(T) levels. It is shown that there are seven stable isomers and four transition states located. The global minima is a linear triplet isomer SiNP (3)1, followed by a singlet cyclic isomer cSiNP (1)4 and a linear isomer SiNP (1)1, and all the above three isomers have good thermodynamic and kinetic: stabilities.
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页码：894 / 896
页数：3
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