ON DIRECTLY SOLVING SCHRÖDINGER EQUATION FOR ${\rm H}^+_2$ ION BY GENETIC ALGORITHM

Abstract

Schrödinger equation (SE) is sought to be solved directly for the ground state of [Formula: see text] ion by invoking genetic algorithm (GA). In one approach the internuclear distance (R) is kept fixed, the corresponding electronic SE for [Formula: see text] is solved by GA at each R and the full potential energy curve (PEC) is constructed. The minimum of the PEC is then located giving Ve and Re. Alternatively, Ve and Re are located in a single run by allowing R to vary simultaneously while solving the electronic SE by genetic algorithm. The performance patterns of the two strategies are compared.