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• W4238214034 abstract "In the present contribution we performed ab initio calculations within the supermolecule approach on the vertical excitation spectra of the diatomic van der Waals COH2 molecule in its linear most stable OC…HH structure. They indicated the existence of at least one vibrational state in the ground CO(X1∑+)-H2(X1∑g) state, and of five vibrational states in the electronic CO(A1Π)-H2(X1∑g) excited configuration. Since ab initio correlation energy calculations for the excited electronic state are extremely demanding on computational resources, we are forced in practice to use medium-size highly optimized basis sets, suggesting to investigate the use of less demanding ab initio methods to represents the complete interaction energy surface of the excited states of interest." @default.
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• W4238214034 date "1998-03-01" @default.
• W4238214034 modified "2023-09-26" @default.
• W4238214034 title "Test study on the excitation spectra of the COH2 van der Waals molecule" @default.
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• W4238214034 doi "https://doi.org/10.1016/s0166-1280(97)00308-4" @default.
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