Collect. Czech. Chem. Commun. 1981, 46, 3171-3178

Study of potential curves by UHF-type methods. Homonuclear diatomics of second row atoms

Viliam Klimo and Jozef Tiňo

Polymer Institute, Slovak Academy of Sciences, 809 34 Bratislava


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.