✦ LIBER ✦

On the interaction hyperpolarisability of He2, He3 and Ne2. An AB initio study

✍ Scribed by M.G. Papadopoulos; J. Waite

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 525 KB
Volume: 135
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)85172-2

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✦ Synopsis

The interaction hyperpolarisability of He,, Ne2 and HeA as well as the three-body contribution to the latter are discussed. The calculations have been performed using a computational procedure which relies on an ab initio wave function, McWeeny's coupled Hartree-Fock perturbation theory and an efficient algorithm for the determination of the hyperpolarisabihty, starting from a non-orthogonal basis set. The values have been corrected for the basis set superposition error by employing the function counterpoise method. * There is a large number of articles dealing with the basis set superposition error (BSSE), a few are given in refs. [ 1 l-l 41.

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