The molecular orbitals obtained from conventional quantum chemistry calculations, are expressed in terms of symmetrized valence bond functions of fragment, and a direct picture of chemical bonding can be drawn easily....The molecular orbitals obtained from conventional quantum chemistry calculations, are expressed in terms of symmetrized valence bond functions of fragment, and a direct picture of chemical bonding can be drawn easily. This method is utilized, together with extended Huckel calculations, to interpret the bonding properties of a centipede-like chain structure for novel laser-producing boranes B3k+pH5k+p+3- which is constructed from the repeated unit B3H5 linked to each other by three B-H-B bonds.展开更多
基金Project supported financially by the National Natural Science Foundation of China.
文摘The molecular orbitals obtained from conventional quantum chemistry calculations, are expressed in terms of symmetrized valence bond functions of fragment, and a direct picture of chemical bonding can be drawn easily. This method is utilized, together with extended Huckel calculations, to interpret the bonding properties of a centipede-like chain structure for novel laser-producing boranes B3k+pH5k+p+3- which is constructed from the repeated unit B3H5 linked to each other by three B-H-B bonds.
