Quantum chemistry by random walk. H 2<i>P</i>, H+3 <i>D</i>3<i>h</i> 1<i>A</i>′1, H2 3Σ+<i>u</i>, H4 1Σ+<i>g</i>, Be 1<i>S</i>

Abstract

The random-walk method of solving the Schrödinger equation for molecular wavefunctions is extended to incorporate the effects of electron spin in several one- to four-electron systems. Improved calculation procedures reduce computation requirements for high accuracy by a factor of about 10. Results are given for the systems H 2P, H+3 D3h 1A′1, H2 3Σ+u, linear equidistant H4 1Σ+g, and Be 1S.