Collect. Czech. Chem. Commun. 1981, 46, 2595-2599

Ab initio calculations of the ground state potential function of the hydroxyl anion by means of the many-body Rayleigh-Schrödinger perturbation theory

Ivan Kozáka, Vladimír Špirkob and Petr Čárskyb

a INORGA, 040 01 Košice
b The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2


Many-body Rayleigh-Schrödinger perturbation theory (MB-RSPT) up to third order applied to OH- in the range of interatomic distances from 0.0815 to 0.1175 nm. The energy data obtained are combined with the experimental RKR (ground state) potential of HF, and, a ground state potential of OH- is constructed (over a wide range of internuclear distances) within the framework of the reduced potential curve method. With the use of this potential the corresponding rotation-vibration Schrödinger equation is solved for 16OH-. The computed spectroscopic constants are compared with best reported calculations and available experimental evidence. The comparison indicates that MB-RSPT may be used as an adequate (and convenient) tool for the study of negative ions.