Accession Number:

ADA193881

Title:

Electronic States of the XenHc1 Systems in Gas and Condensed Phases.

Descriptive Note:

Technical rept.,

Corporate Author:

STATE UNIV OF NEW YORK AT BUFFALO DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

1988-05-01

Pagination or Media Count:

37.0

Abstract:

Systems formed by one Cl, one H and one or several Xe atoms are considered by the semiempirical diatomics-in-ionic-systems method, which takes into account the charge delocalization in ionic states and the coupling between the neutral and ionic states. Calculations are performed both for gas-phase systems, such as van der Waals complexes and clusters XenHCl n 1,2,4,8,12 and ionic molecules HXenCl, and for systems formed in Xe solids doped by HCl molecules. The calculations give the structure of the systems, dissociation energies and energies of electronic transitions. The calculations show, in particular, the existence of the ground-state ionic molecule HXeCl, the decrease of the HCl electronic excitation energy in clusters and solids, and the increase of the emission photon energy of the ionic HXen Cl systems as compared to the XenCl molecule. Keywords Electronic states, Gas phase, Condensed phase, Van Der Waals clusters, Solid matrices.

Subject Categories:

  • Inorganic Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE