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External polarization functions and polarizability calculations for H2

✍ Scribed by Michael E. Mura; Douglas A. Smith

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 449 KB
Volume: 203
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85313-d

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✦ Synopsis

External polarization functions, a class of off-atom-center functions, are used to calculate the polarizability of the hydrogen molecule, Hf. Spherical Gaussians are optimized with respect to exponent and position to maximize the polarizability using the Hylleraas variation on second-order properties approximately. An improvement in calculated polarizabilities for Hz is found over comparably sized basis sets; preliminary results for the extension of this approach to the larger ethyne system are also presented.

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