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Theoretical determination of the X2Σ+ and A2Π potentials of CsO using relativistic effective core potentials

✍ Scribed by Bernard C. Laskowski; Stephen R. Langhoff; Per E. M. Siegbahn

Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
371 KB
Volume
23
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

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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