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

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.

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Document Details

Document Type
Technical Report
Publication Date
Jul 01, 1987
Accession Number
ADA183854

Entities

People

  • Isidore Last
  • Thomas F. George

Organizations

  • University at Buffalo

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Charge Transfer
  • Chemical Engineering
  • Chemistry
  • Electronic States
  • Elements
  • Geometry
  • Ground State
  • Materials
  • Materials Science
  • New York
  • Potential Energy
  • Quantum Properties
  • Spin-Orbit Interaction
  • Triangles
  • United States
  • Universities

Fields of Study

  • Physics

Readers

  • Molecular Photonics/Laser Physics
  • Quantum Chemistry

Technology Areas

  • Microelectronics