Semiempirical Study of Polyatomic Rare Gas Halides: Application to the XenCl System.
STATE UNIV OF NEW YORK AT BUFFALO DEPT OF CHEMISTRY
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In order to calculate different electronic states in polyatomic rare gas-halogen systems, including ionic states with charge transfer, a semiempirical diatomics-in-ionic-systems DIIS method is presented. In this method the Hamiltonian matrix elements are expressed in terms of diatomic potentials, except for those which are responsible for coupling between the ionic and neutral states. The coupling matrix elements are determined by fitting the diatomic transition moments. Calculations are performed for Xe2Cl, Xe3Cl and Xe2Cl. The results reveal at least three quasistable ionic Xe2Cl molecules. Such molecules can attract more xenon atoms, which are binded mainly by polarization forces.
- Inorganic Chemistry