Energy gradient with the effective core potential approximation in the ab initio mo method and its application to the structure of Pt(H) 2(PH 3) 2

Abstract

The energy gradient method with the effective core potential approximation is proposed. As a demonstration the method is used to determine the structures of Pt(PH 3) 2, cis-Pt(H) 2(PH 3) 2 and trans-Pt(H) 2(PH 3) 2.