Ab initio Studies of The Electronic Structure of MoCl₂²⁺ and MoCl₄ Using Relativistic Effective Core Potentials

An ab initio calculation was performed on the study of electronic states of MoCl₂²⁺ and MoCl₄ using relativistic effective core potential （RECP） for molybdenum, and non-relativistic ECP for chlorine. The geometry configuration of MoCl₂²⁺ was optimized. By using SCF+CI calculation we found that the bond angle in equilibrium configuration was about 130°, which was very different from that obtained by Hoffmann. The ground state of MoCl₄ in Td is ~3A₂, and the charge on Mo is +0.57 which is near +0.76 by Pauline’s method. The compound basially is a covalent complex.