A new approach to Kołos-Wolniewicz wave functions

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Date

2004

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Polish Chemical Society

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Abstract

The Kołos-Wolniewicz (KW) wave functions are well known in quantum chemistry. In this work we study a possibility of generalization of KW functions towards greater flexibility and compactness. We report on a new approach to evaluation of integrals which allows numerical integration to be avoided. Some preliminary results illustrating an acceleration in energy convergence are reported.

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Keywords

Hydrogen molecule, Kołos-Wolniewicz wave function, Nonlinear optimization

Citation

Annals of Polish Chemical Society vol.3, 2004, pp.457-460

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Uniwersytet im. Adama Mickiewicza w Poznaniu
Biblioteka Uniwersytetu im. Adama Mickiewicza w Poznaniu
Ministerstwo Nauki i Szkolnictwa Wyższego