NONADDITIVITY AND THE STABILITY OF AG3 - A MULTIREFERENCE CONFIGURATION-INTERACTION STUDY

Variational (≃30 000 determinants) and perturbational (≃3.5 million determinants) Localized Multireference Configuration Interaction (LMRCI) calculations including f polarization functions are made to study the role played by the three-body terms in the stabilization energy of three selected geometries of the silver trimer: linear, equilateral and a Jahn-Teller obtuse triangle conformation. A comparative analysis of the relative stability of these geometries is done through a many-body decomposition of the interaction energy. Like in Cu3, the most symmetrical arrangement (i.e. an equilateral triangle) is found to be less stable than the obtuse triangle because it has the highest three-body repulsion energy. The absolute minimum is the obtuse triangle having a Jahn-Teller stabilization energy of 328 cm-1. Unlike Cu3, the linear geometry is found to be less stable than the equilateral by 1282cm-1. Results show again the importance of three-body terms in the total interaction energy of these trimers. © 1990 Springer-Verlag.