Predissociation of the RgI2(B) (Rg=Ne, Ar, Kr) complexes: Simulations based on the first-order diatomics-in-molecule perturbation theory

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Abstract

Decay dynamics of RgI2(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.

Original languageEnglish
Pages (from-to)273-281
Number of pages9
JournalChemical Physics Letters
Volume292
Issue number3
DOIs
Publication statusPublished - 7 Aug 1998
Externally publishedYes

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