Ab initio calculations on small hydrides including electron correlation
- 1 January 1970
- journal article
- Published by Springer Science and Business Media LLC in Theoretical Chemistry Accounts
- Vol. 17 (5), 339-347
- https://doi.org/10.1007/bf00528569
Abstract
A method developed in this group which is based on the “Independent Electron Pair Approximation” (IEPA) is applied to investigate the relative importance of the intra- and interpair correlation energies within the valence shell electrons of LiH, BeH2, BH3, CH4, BeH, BH 2 + and BH. The basis sets of gaussian type functions were chosen to account for about 85 % of the corresponding correlation energies. The results show that the interpair correlation energy can by no means be neglected. Mit einer Methode, die auf der IEPA-NÄherung (“Independent Electron Pair Approximation”) basiert, sind für die Hydride LiH, BeH2, BH3, CH4, BeH, BH 2 + , und BH das VerhÄltnis der Interpaar-Korrelationsenergie in der Valenzschale zur Intrapaar-Korrelationsenergie untersucht. Die Rechnungen werden durchgeführt mit Gau\-Basisfunktionen, die so gewÄhlt sind, da\ man etwa 85 % der Korrelationsenergie erhÄlt. Das Ergebnis zeigt, da\ man die Interpaar-Korrelationsenergie keinesfalls vernachlÄssigen darf. Avec une méthode développée dans ce groupe qui se base sur l'approximation IEPA (“Independent Electron Pair Approximation”) l'importance relative des énergies de correlation intrapaire et interpaire est étudiée dans la couche de valence des molécules LiH, BeH2, BH3, CH4, BeH, BH 2 + et BH. Les bases de fonctions gaussiennes sont choisies de sorte qu'elles fournissent environ 85% des énergies de correlation. Le résultat montre que la correlation interpaire n'ose pas Être négligée.Keywords
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