HeI[sub 2] Van der Waals Complex: Ab initio Ground and Electronic Excited Potential Surfaces for Studying Dynamics

Abstract

Structure and dynamics of HeI2 van der Waals (vdW) complex are analyzed from first principles. Ab initio technology, at CCSD(T) and MRCI level of theories, was employed for constructing potential energy surfaces of the ground and excited electronic states, and a full quantum mechanical treatment for studying its dynamics was applied. Spectroscopy in the visible region involving an electronic B‐X transition offers the possibility of a detailed comparison with the theoretical results. A description of the ab initio approach adopted, together with its limitations, and further improvements are discussed.