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Quantum chemistry study on B 32 and B 32 H 2– 32
Author(s) -
FengLong Gu,
QianShu Li,
AuChin Tang
Publication year - 1996
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19960140104
Subject(s) - chemistry , ab initio , symmetry (geometry) , crystallography , computational chemistry , atomic orbital , similarity (geometry) , ab initio quantum chemistry methods , molecular orbital , quantum chemistry , quantum chemical , molecule , quantum mechanics , electron , crystal structure , physics , organic chemistry , geometry , mathematics , supramolecular chemistry , artificial intelligence , computer science , image (mathematics)
Abstract The structures of B32 and B 32 H 2– 32 with I h symmetry have been investigated by means of ab initio calculations at STO‐3G level. The relationship between molecular orbitals of them has been analyzed and their bonding properties have been discussed. Then the possibility of their existence, as well as the similarity and difference between B 32 (B 32 H 2– 32 ) and C 60 (C 60 H 60 ) have been inferred.