引用本文:
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.
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.
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.
CAS-MCSCF Study on the Ground State of the Ditungsten Molecule(W2)
摘要:
Complete active space multiconfiguration self-consistent-field (CAS-MCSCF) calculations are carried out on the ground state(1∑g+) of W2.The spectroscopic properties (Re=2.078A. De=4.224eV and ωe=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.
English
CAS-MCSCF Study on the Ground State of the Ditungsten Molecule(W2)
Abstract:
Complete active space multiconfiguration self-consistent-field (CAS-MCSCF) calculations are carried out on the ground state(1∑g+) of W2.The spectroscopic properties (Re=2.078A. De=4.224eV and ωe=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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