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作者:

Li, Q.-S. (Li, Q.-S..) | Hu, X.-G. (Hu, X.-G..) | Cai, Y.-M. (Cai, Y.-M..)

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摘要:

The geometrical structure of the doubly negative charged closo boron hydride B 15H 15 2-(D 3h) was optimized at the HF/6-31G level, 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 indeed a stationary point on its HF/6-31G potential hypersurface and the cluster could be predicted to be both chemically and kinetically stable.

关键词:

Ab initio calculation; Atomic cluster; Boron hydride

作者机构:

  • [ 1 ] [Li, Q.-S.]Sch. of Chem. Eng. and Mat. Science, Beijing University of Technology, Beijing 100081, China
  • [ 2 ] [Hu, X.-G.]Natl. Key Lab. Theor. Compl. Chem., Jilin University, Changchun 130023, China
  • [ 3 ] [Cai, Y.-M.]Department of Chemical Engineering, Xi' an Petroleum Institute, Xi' an 710061, China

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来源 :

Chemical Journal of Chinese Universities

ISSN: 0251-0790

年份: 1997

期: 8

卷: 18

页码: x26-1345

1 . 0 0 0

JCR@2022

ESI学科: CHEMISTRY;

JCR分区:4

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