Ab initio  calculations on icosahedral molecules: I. The implementation of symmetry reduction in calculation exemplified by B 12 H       2−    12 | Zendy

Jiang YuanSheng | Zendy; Yu WeiZhou | Zendy; Zhang MingYu | Zendy; Li XiaoTian | Zendy

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Ab initio calculations on icosahedral molecules: I. The implementation of symmetry reduction in calculation exemplified by B 12 H 2− 12

Author(s) -

Jiang YuanSheng,

Yu WeiZhou,

Zhang MingYu,

Li XiaoTian

Publication year - 1989

Publication title -

acta chimica sinica english edition

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.28

H-Index - 41

eISSN - 1614-7065

pISSN - 0256-7660

DOI - 10.1002/cjoc.19890070302

Subject(s) - icosahedral symmetry , chemistry , symmetry (geometry) , ab initio , atomic orbital , symmetry operation , reduction (mathematics) , computation , ab initio quantum chemistry methods , borane , molecule , symmetry group , computational chemistry , basis set , crystallography , electron , quantum mechanics , physics , density functional theory , geometry , algorithm , mathematics , biochemistry , organic chemistry , catalysis

The symmetry reduction of icosahedral group has been carried out by means of projective operator method. The irreducible bases and matrices were tabulated for generators C 2 , C 3 and C 5 which would be sufficient for the implementation of ab initio or other computations in terms of symmetry‐adapted linear combinations of atomic orbitals. As an initial application, the borane dianion B 12 H 2‐ 12 with I h symmetry has been calculated with a flexible s, p set, (9s5p/4s) being contracted into [3s2p/2s]. The electron counting rule was then analyzed.

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