Quintet electronic states of MoO: Gaussian density functional calculations | Zendy

Broclawik Ewa | Zendy; Salahub Dennis R. | Zendy

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Quintet electronic states of MoO: Gaussian density functional calculations

Author(s) -

Broclawik Ewa,

Salahub Dennis R.

Publication year - 1992

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560440834

Subject(s) - excited state , excited electronic state , density functional theory , atomic physics , gaussian , ground state , chemistry , core (optical fiber) , electronic structure , molecular physics , computational chemistry , physics , optics

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 5 Π ground state and four quintet excited states are evaluated, their agreement with the experiment was found to be quite satisfactory. One of the states, 5 Σ − , is approached theoretically for the first time. © 1992 John Wiley & Sons, Inc.

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