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