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A further study on closo boron hydrides B16H2−16 (D2) and B16H16Td) using ab initio molecular orbital theory

✍ Scribed by Xin-Tian Jiang; Xu-Guang Hu; Yu-Min Cai; Qian-Shu Li

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 278 KB
Volume: 15
Category: Article
ISSN: 0256-7660
DOI: 10.1002/cjoc.19970150203

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✦ Synopsis

an, Shanzi 71 0061, China 4Sch001 of Chemical Enginemng and M a t e d Science, Beijing Institute of Technology, Beijing 100081, China Abtract A6 mnmt w molecular orbital calculations of doubly negative charged Bl~H:~!D~) and neutral BitjHie(Td) have been done at the HF/631G level. They are predicted to be chemically and kinetically stable by vibrational analyses on their respective energy hypersurface of the HF/631G level. The geometrical structure of the species BleH:; ( 0 2 ) was discussed.

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