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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.