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An Ab Initio study of the permanganate ion
Author(s) -
Mortola Albert P.,
Basch Harold,
Moskowitz Jules W.
Publication year - 1973
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.560070410
Subject(s) - ab initio , permanganate , excited state , chemistry , ion , x ray photoelectron spectroscopy , ground state , basis set , ab initio quantum chemistry methods , spectroscopy , magnetic circular dichroism , atomic physics , gaussian , molecular physics , computational chemistry , nuclear magnetic resonance , physics , molecule , spectral line , quantum mechanics , density functional theory , organic chemistry
An ab initio self‐consistent computation has been performed on the permanganate ion (MnO 4 − ) in a large basis set of contracted gaussian functions. The ground state description as well as those of the first two excited states are discussed and compared with those obtained experimentally from photoelectron spectroscopy, ESCA, optical spectroscopy and magnetic circular dichroism.