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Title of Journal: Theor Chem Account

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Abbravation: Theoretical Chemistry Accounts

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Springer-Verlag

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10.1007/s11051-013-2106-3

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1432-2234

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Corevalence correlating basis sets for alkali and

Authors: Takeshi Noro Masahiro Sekiya Toshikatsu Koga
Publish Date: 2008/08/27
Volume: 121, Issue: 5-6, Pages: 289-295
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Abstract

For 12 alkali and alkaline earth metal atoms from Li to Ra contracted Gaussiantype function sets are developed for the description of correlations among the n−1s n−1p and ns electrons where n is the principal quantum number of the outermost shell A segmented contraction scheme is employed for the compactness and efficiency Contraction coefficients and exponents are determined so that the deviation from accurate natural orbitals of the ground states is minimized For heavy atoms from Cs to Ra the spinfree relativistic effects are considered through the thirdorder Douglas–Kroll approximation To test the present correlating sets allelectron calculations are performed for the ground state of 12 diatomic hydrides 6 alkali metal dimers 4 alkaline earth metal oxides and 12 diatomic fluorides The calculated spectroscopic constants are in excellent agreement with the experimental values

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