Predissociation of the Rg⋯I2(B) (Rg=Ne, Ar, Kr) complexes: simulations based on the first-order diatomics-in-molecule perturbation theory

Decay dynamics of Rg⋯I2(B) (rare gas (Rg)=Ne, Ar, Kr) van der Waals complexes via vibrational and electronic predissociation channels is considered using analytical first-order intermolecular diatomics-in-molecule perturbation theory (IDIM-PT1). Symmetry arguments, quantum spectator model, and quasiclassical simulations confirm qualitatively the validity of IDIM-PT1 diabatic potential energy surfaces and electronic coupling matrix elements.