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作者:

Li, QS (Li, QS.) | Hu, XG (Hu, XG.) | Cai, YM (Cai, YM.)

收录:

SCIE PKU CSCD

摘要:

The geometrical structure of the doubly negative charged close boron hydride B15H152-(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 pe 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:

boron hydride Ab initio calculation atomic cluster

作者机构:

  • [ 1 ] JILIN UNIV,NATL KEY LAB THEORET & COMPUTAT CHEM,CHANGCHUN 130023,PEOPLES R CHINA
  • [ 2 ] XIAN PETR INST,DEPT CHEM ENGN,XIAN 710061,PEOPLES R CHINA

通讯作者信息:

  • [Li, QS]BEIJING UNIV TECHNOL,SCH CHEM ENGN & MAT SCI,BEIJING 100081,PEOPLES R CHINA

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来源 :

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE

ISSN: 0251-0790

年份: 1997

期: 8

卷: 18

页码: 1343-1345

1 . 0 0 0

JCR@2022

ESI学科: CHEMISTRY;

JCR分区:4

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