Citation: GUO Liang LI, Xue Yan TU, Shu Shan DAI. CAS-MCSCF Study on the Ground State of the Ditungsten Molecule(W₂)[J]. Chinese Chemical Letters, ;1997, 8(4): 347-350. shu

CAS-MCSCF Study on the Ground State of the Ditungsten Molecule(W₂)

Department of Chemistry, Yunnan University, Kunming Yunnan 650091

Received Date: 20 December 1996

Complete active space multiconfiguration self-consistent-field (CAS-MCSCF) calculations are carried out on the ground state(¹∑_g⁺) of W₂.The spectroscopic properties (R_e=2.078A. D_e=4.224eV and ω_e=304.3cm^-1) and the potential energy curve of the ¹∑_g⁺ state are reported.The calculations predict the W-W bond order of 5.02.
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