Theoretical determination of the  X   2 Σ +  and  A   2 Π potentials of CsO using relativistic effective core potentials | Zendy

Laskowski Bernard C. | Zendy; Langhoff Stephen R. | Zendy; Siegbahn Per E. M. | Zendy

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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.

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