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Theoretical determination of the X 2 Σ + and A 2 Π potentials of CsO using relativistic effective core potentials
Author(s) -
Laskowski Bernard C.,
Langhoff Stephen R.,
Siegbahn Per E. M.
Publication year - 1983
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.560230218
Subject(s) - valence (chemistry) , atomic physics , physics , gaussian , electron , relativistic quantum chemistry , basis set , chemistry , state (computer science) , core electron , analytical chemistry (journal) , nuclear physics , quantum mechanics , molecule , mathematics , algorithm , chromatography
Theoretical potential energy curves are computed for the X 2 Σ + and A 2 Π states of CsO using a relativistic effective core potential and a large valence Gaussian basis set. Seventeen electrons are correlated by a CI ( SD ) calculation from each HF reference. We find the X 2 Σ + state lower by 497 and 726 cm −1 at the HF and CI(SD) levels. Our calculated ω e of 312 cm −1 for the X 2 Σ + state agrees well with experimental values deduced from studies in matrices.