An ab initio calculation was performed on the electronic structures of MoS,MoS_4^(2-) and Mo_2S_2 using relativistic effective core potential(RECP)for molybdenum,and non-relativistic ECP for sulfur.We predicted that t...An ab initio calculation was performed on the electronic structures of MoS,MoS_4^(2-) and Mo_2S_2 using relativistic effective core potential(RECP)for molybdenum,and non-relativistic ECP for sulfur.We predicted that the equilibrium bond length and the dissociation energy of MoS in ground state are 3.89 a.u.and 4.67 eV,respectively,and that the bond is a triple-bond.The ground state of MoS_4^(2-) in Td symmetry is ~1A_1 and π-bonding dominates σ-donation in the molybdenum- sulfur interaction.The Mo_2S_2 is a model contracted from bi-nuclear sulfur-bridged clusters,and the bonding orbitals 1 b_(1u),1b_1g and 1b_2g make the dominant contribution to the stabilization of sulfur- bridged species.展开更多
文摘An ab initio calculation was performed on the electronic structures of MoS,MoS_4^(2-) and Mo_2S_2 using relativistic effective core potential(RECP)for molybdenum,and non-relativistic ECP for sulfur.We predicted that the equilibrium bond length and the dissociation energy of MoS in ground state are 3.89 a.u.and 4.67 eV,respectively,and that the bond is a triple-bond.The ground state of MoS_4^(2-) in Td symmetry is ~1A_1 and π-bonding dominates σ-donation in the molybdenum- sulfur interaction.The Mo_2S_2 is a model contracted from bi-nuclear sulfur-bridged clusters,and the bonding orbitals 1 b_(1u),1b_1g and 1b_2g make the dominant contribution to the stabilization of sulfur- bridged species.
