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Quintet electronic states of MoO: Gaussian density functional calculations (1992)

Broclawik, Ewa ; Salahub, Dennis R.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 44 (1992), S. 393-399

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Spin-polarized LSD calculations for MoO, both all-electron and model core potential, are reported and compared with the recent spectroscopic data. The properties of the 5Π ground state and four quintet excited states are evaluated, their agreement with the experiment was found to be quite satisfactory. One of the states, 5Σ-, is approached theoretically for the first time. © 1992 John Wiley & Sons, Inc.

Additional Material: 4 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560440834

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