Complete active space multiconfiguration self-consisten-field (CAS-MCSCF)calculations are carried out on the ground stae() of W_2. The spectroscopic properties(Re=2.078A. De=4.224eV and ωe=304.3cm-1) and the poential...Complete active space multiconfiguration self-consisten-field (CAS-MCSCF)calculations are carried out on the ground stae() of W_2. The spectroscopic properties(Re=2.078A. De=4.224eV and ωe=304.3cm-1) and the poential energy curve of the state are reported. The calculations predict the W-W bond order of 5.02.展开更多
(n-Bu_4N)_3W_2Cl_9, prepared from K_3W_2Cl_9, can be readily converted to a series of [W(IV)]cluster compounds,W_3Cl_4(μ-OR)_2(OR')_2(R'OH)_2, including seven known compounds and two newcompounds with R=Me, R...(n-Bu_4N)_3W_2Cl_9, prepared from K_3W_2Cl_9, can be readily converted to a series of [W(IV)]cluster compounds,W_3Cl_4(μ-OR)_2(OR')_2(R'OH)_2, including seven known compounds and two newcompounds with R=Me, R＇=i-Pr and sec-Bu. The crystallographic data of 7 and 8 are herebypresented.展开更多
文摘Complete active space multiconfiguration self-consisten-field (CAS-MCSCF)calculations are carried out on the ground stae() of W_2. The spectroscopic properties(Re=2.078A. De=4.224eV and ωe=304.3cm-1) and the poential energy curve of the state are reported. The calculations predict the W-W bond order of 5.02.
文摘(n-Bu_4N)_3W_2Cl_9, prepared from K_3W_2Cl_9, can be readily converted to a series of [W(IV)]cluster compounds,W_3Cl_4(μ-OR)_2(OR')_2(R'OH)_2, including seven known compounds and two newcompounds with R=Me, R＇=i-Pr and sec-Bu. The crystallographic data of 7 and 8 are herebypresented.
