Interaction potentials and fragmentation dynamics of the Ne⋯Br2 complex in the ground and electronically excited states

Abstract

Quantum calculations have been performed on the structure and vibrational predissociation dynamics of Ne⋯Br₂ van der Waals complexes in the ground and electronically excited states associated with the X¹Σ⁺_g(O⁺_g) and B³Π_u(O⁺_u) terms of Br₂ using simple empirical potential-energy surfaces. A reasonable approximation has been found for interactions in the ground state and the best potential for the excited state is chosen from three trial ones. Some results of classical dynamics calculations are also presented and discussed.