Accession Number : ADA183854

Title :   Semiempirical Study of Polyatomic Rare Gas Halides. Application to the XenCl Systems.

Descriptive Note : Technical rept.,

Corporate Author : STATE UNIV OF NEW YORK AT BUFFALO DEPT OF CHEMISTRY

Personal Author(s) : Last,Isidore ; George,Thomas F

PDF Url : ADA183854

Report Date : Jul 1987

Pagination or Media Count : 46

Abstract : In order to calculate different electronic states in polyatomic rare gas-halogen system, 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 Xe12Cl. The results reveal at least three quasistable ionic Xe2Cl molecules. Such molecules can attract more Xe atoms, which are binded mainly by polarization forces. Keywords: Rare-gas halides; Polyatomic, Semiempirical study, Polarization forces, Xenon chloride, Xenon.

Descriptors :   *XENON, *POLYATOMIC MOLECULES, *CHLORIDES, *ELECTRONIC STATES, ATOMS, DIATOMIC MOLECULES, MOMENTS, TRANSITIONS, IONIZATION, NEUTRAL, HALIDES, RARE GASES, CHARGE TRANSFER, ELECTRONIC STATES, ATOMIC ORBITALS, SPIN STATES, MATHEMATICAL ANALYSIS, POLARIZATION, HAMILTONIAN FUNCTIONS, MATRICES(MATHEMATICS)

Subject Categories : Inorganic Chemistry
      Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE