Study of potential curves by UHF-type methods. Homonuclear diatomics of second row atoms
- 1 January 1981
- journal article
- Published by Institute of Organic Chemistry & Biochemistry in Collection of Czechoslovak Chemical Communications
- Vol. 46 (13) , 3171-3178
- https://doi.org/10.1135/cccc19813171
Abstract
Potential curves of Li2, Be2, B2, C2 and N2 molecules in their ground states have been calculated in the minimal gaussian basis complemented by the bond functions. Comparison of results of the UHF, PUHF and UMP2 methods with experimental curves shows that the UMP2 method gives qualitatively correct description of dissociation of all the studied molecules. For each of the molecules peculiarities of the potential curves are discussed from the point of view of their description by the UHF-type methods in the basis used.Keywords
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