Ab Initio Theoretical Analysis of the Structure and Stability for Closo Boron Hydride B15H 152-(D3h)

Chem. J. Chinese Universities ›› 1997, Vol. 18 ›› Issue (8): 1343.

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Ab Initio Theoretical Analysis of the Structure and Stability for Closo Boron Hydride B₁₅H ₁₅^2-(D_3h)

LI Qian-Shun¹, HU Xu-Guang², CAI Yu-Min³

1. School of Chemical Engineering and Materials Science, Beijing University of Technology, Beijing 100081;
2. National Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023;
3. Department of Chemical Engineering, Xi'an Petroleum Institute, Xi'an 710061

Received:1996-06-25 Online:1997-08-24 Published:1997-08-24

Abstract

Abstract: The geometrical structure of the doubly negative charged closo boron hydride B₁₅H ₁₅^2-(D_3h) was optimized at the HF/6-31Glevel, and its energy properties and normal-mode vibrational frequencies were computed at the same level by using ab initio quantum chemistry calculation method. The calculated results show that the structure would be in-deed a stationary point on its HF/6-31Gpotential hypersurface and the cluster could be pre-dicted to be both chemically and kinetically stable.

Key words: Boron hydride, Ab initio calculation, Atomic cluster

CLC Number:

O641.l

TrendMD:

LI Qian-Shun, HU Xu-Guang, CAI Yu-Min. Ab Initio Theoretical Analysis of the Structure and Stability for Closo Boron Hydride B₁₅H ₁₅^2-(D_3h)[J]. Chem. J. Chinese Universities, 1997, 18(8): 1343.

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Ab Initio Theoretical Analysis of the Structure and Stability for Closo Boron Hydride B₁₅H ₁₅^2-(D_3h)

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