ON DIRECTLY SOLVING SCHR?DINGER EQUATION FOR H2+ ION BY GENETIC ALGORITHM

摘要

Schrodinger equation (SE) is sought to be solved directly for the ground state of H2+ ion by invoking genetic algorithm (GA). In one approach the internuclear distance (R) is kept fixed, the corresponding electronic SE for H2+ 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.