Potential Energy Surfaces and Transition Moments of Cl Atom in Xe Solid Matrix

摘要

Xe solid containing a Cl atom is considered by the semiempirical diatomics-in-ionic-systems method which takes into account the charge delocalization in an ionic state and the coupling between the neutral and ionic states. The calculation shows that the Cl atom has motional freedom in substitutional trapping sites which leads to the broadening of absorption bands. The vertically accessed ionic states are treated as Xe+12Cl- molecules with a nonuniform positive charge distribution. The most stable ionic complex has the Xe+2Cl- molecular configuration. Cl atoms at interstitial sites are treated as Xe6Cl molecules with X6+Cl- excited states. The results of the calculation are in general agreement with recent experiments. Keywords: Atom, Solid, Chlorine, Potential energy surfaces, Transition moments, Semiempirical methods, Substitutional trapping sites, Xe2+-stability, Xenon compounds.