Ab initio calculations on icosahedral molecules——Ⅰ.The implementation of symmetry reduction in calculation exemplified by B_(12)H_(12)^(2-)

Ab initio calculations on icosahedral molecules——Ⅰ.The implementation of symmetry reduction in calculation exemplified by B_(12)H_(12)^(2-)

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摘要 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_(12)~2-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. 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_(12)~2-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.

作者 JIANG Yuan-Sheng YU Wei-Zhou ZHANG Ming-Yu LI Xiao-Tian Institute of Theoretical Chemistry,Jilin University,Changchun

出处《Acta Chimica Sinica English Edition》 SCIE CAS CSCD 1989年第3期193-200,共1页

关键词 The implementation of symmetry reduction in calculation exemplified by B Ab initio calculations on icosahedral molecules

分类号 O6 [理学—化学]

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Acta Chimica Sinica English Edition

1989年第3期

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Ab initio calculations on icosahedral molecules——Ⅰ.The implementation of symmetry reduction in calculation exemplified by B_(12)H_(12)^(2-)

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