Elsevier

Chemical Physics Letters

Volume 89, Issue 5, 2 July 1982, Pages 418-422
Chemical Physics Letters

A proper account of core-polarization with pseudopotentials: single valence-electron alkali compounds

https://doi.org/10.1016/0009-2614(82)80012-2Get rights and content

Abstract

A polarization potential is incorporated into semi-empirical and Hartree-Fock adjusted pseudopotentials. For molecules, the pseudopotentials become geometry-dependent. The omission of this effect has been the reason for too smallRe values in earlier semi-empirical work. Very accurate results are obtained for the dimer and hydride ions of alkali elements up to K.

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