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

Autor:	Qian-Shu Li, Xu-Guang Hu, Xin-Tian Jiang, Yu-Min Cai
Rok vydání:	1997
Předmět:	Hypersurface Chemistry Ab initio Molecular orbital Molecular orbital theory General Chemistry Boron Hydrides Molecular physics
Zdroj:	Chinese Journal of Chemistry. 15:102-106
ISSN:	1001-604X
DOI:	10.1002/cjoc.19970150203
Popis:	Ab initio molecular orbital calculations of doubly negative charged B16H2−16(D2) and neutral B16H16(Td) have been done at the HF/6-31G level. They are predicted to be chemically and kinetically stable by vibrational analyses on their respective energy hypersurface of the HF/6-31G level. The geometrical structure of the species B16H216 (D2) was discussed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4f63cd099e48b7462253adc2ccab1de0 https://doi.org/10.1002/cjoc.19970150203 Zobrazit plný text záznamu Plný text