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 th...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.展开更多
文摘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.
