Theoretical Studies on Molecular Structures and Stability of SiNP

Chem. J. Chinese Universities ›› 2005, Vol. 26 ›› Issue (5): 894.

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Theoretical Studies on Molecular Structures and Stability of SiNP

YU Jian-Kang¹, CHEN Guang-Hui^1,2, HUANG Xu-Ri¹, LI Zhuo¹, SUN Chia-Chung¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
2. Department of Chemistry, Mudanjiang Normal College, Mudanjiang 157012, China

Received:2004-10-25 Online:2005-05-10 Published:2005-05-10

Abstract

Abstract: 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-31, followed by a singlet cyclic isomer cSiNP-14 and a linear isomer SiNP-11, and all the above three isomers have good thermodynamic and kinetic stabilities.

Key words: B3LYP, SiNP, Isomer, Potential energy surface(PES), Structure

CLC Number:

O641

TrendMD:

YU Jian-Kang, CHEN Guang-Hui, HUANG Xu-Ri, LI Zhuo, SUN Chia-Chung . Theoretical Studies on Molecular Structures and Stability of SiNP[J]. Chem. J. Chinese Universities, 2005, 26(5): 894.

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Theoretical Studies on Molecular Structures and Stability of SiNP

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