Deb, B. M. (1971) On the evaluation of three-centre Hellmann-Feynman force integrals involving Slater-type atomic orbitals Proceedings of the Indian National Science Academy - Part A: Physical Sciences, 37 (5). pp. 349-363. ISSN 0370-0046
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Abstract
A combination of analytical and semi-numerical methods is suggested for the accurate evaluation of three-centre Hellnami-Feynman force integrals occurring in some studies of molecular systems. The analytical method combines the expansion techniques of Coulson (1937) and Bader (1962) while the semi-numerical method employs a double-zeta expansion (Barnett 1963). Explicit analytical expressions are listed for all required non-vanishing integrals involving up to 2s and 2p Slater-type atomic orbitals.
Item Type: | Article |
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Source: | Copyright of this article belongs to Indian National Science Academy. |
ID Code: | 85922 |
Deposited On: | 06 Mar 2012 13:38 |
Last Modified: | 19 May 2016 01:45 |
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