ABSTRACT
In order to analyze the positron-molecular compounds with quantitative accuracy, we have developed the Multi Component quantum Monte Carlo method, and applied the typical positronic compound of [H-; e+] system. Although the variational Monte Carlo calculation gives poor results in the case of [H-; e+] system, the diffusion Monte Carlo result is in good agreement with that by Hylleraas type wave function [Y.K.Ho; Phys.Rev.A, 34, 609(1986)]. Our result is -0.788949 ± 0.000082 a.u. lower than that using the full-configuration interaction method with one-centered gaussian type basis functions [M.Tachikawa; Chem.Phys.Lett. 350, 269(2001)].
