Calculations of spectra and dynamics of rare gas - Halogen molecule complexes using the semiempirical potential energy surfaces

Semiempirical intermolecular diatomics-in-molecule first-order perturbation theory for the rare gas atom - halogen molecule interaction potentials is implemented for accurate quantum calculations on the structure, vibrational energy levels, and decay dynamics of the corresponding van der Waals complexes. The results obtained for Ar...I-2, Ar...Cl-2, and Ne...Cl-2 complexes demonstrate the high accuracy of semiempirical potential energy surfaces.