ELECTRONIC AND GEOMETRICAL STRUCTURES OF PT3 AND PT4 - AN AB-INITIO ONE-ELECTRON PROPOSAL

An ab initio one-electron approach has been used to study the geometry and order of stabilities of Pt3 and Pt4 clusters. For the valence she ll the Schrodinger equation is exactly solved in a rather large basis set, the effect of d electrons is modelled by a core polarization pote ntial, and core-core corrections are also included. Results for Pt3 ar e in good agreement with recent ab initio calculations which explicitl y include the Pt 5d electrons. For Pt. the most stable structure is pr edicted to be a rhombus, as expected from comparison with other metal tetramers.