Acta Phys. -Chim. Sin. ›› 1988, Vol. 4 ›› Issue (04): 347-348.doi: 10.3866/PKU.WHXB19880404

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ab initio CALCULATION OF Mo2

Ma Zhongxin; Dai Shushan   

  1. Department of Chemistry; Yunnan University; Kunming
  • Received:1988-03-14 Revised:1988-04-15 Published:1988-08-15
  • Contact: Dai Shushan

Abstract: We have investigated the electronic structure and potential energy curve of molecule Mo_2 using ECP ab initio method at SCF and CI levels. Relativistic effective core potential have been used for molybdenum. It is found that the ground state of Mo_2 is
~1Σ_g~+: 1σ_g~2 1π_u~4 1δ_g~4 2σ_g~2.
It is predicted that the bond length are 1.75 and 2.01 at SCF and SCF+CI, respectively, and dissociation energy are 10.3 eV and 5.2 eV. As bond length increase, the correlation energy increase rapidly, and got a reasonable dissociation procedure at SCF+Cl level.