Potential energy curves via double electron-attachment calculations: Dissociation of alkali metal dimers

摘要: The recently developed method [M. Musial, J. Chem. Phys.136, 134111 (2012)] to study double electron attached states has been applied the description of ground and excited state potential energy curves alkali metal dimers. is based on multireference coupled cluster scheme formulated within Fock space formalism for (2,0) sector. Due use efficient intermediate Hamiltonian formulation, approach free from intruder problem. neutral dimers accomplished via attaching two electrons corresponding doubly ionized system. This way particularly advantageous when a closed shell molecule dissociates into open subunits while its positive cation generates fragments. In current work, we generate multiple Li2 Na 2 molecules. all cases are smooth entire range interatomic distances (from equilibrium point dissociation limit). Based calculated curves, able compute spectroscopic parameters systems studied.