Accession Number:

ADA426740

Title:

Infrared Activity of Atom-Doped Solid Hydrogen

Descriptive Note:

Final performance rept. 1 Dec 2000-31 May 2004

Corporate Author:

TENNESSEE UNIV KNOXVILLE DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

2004-05-01

Pagination or Media Count:

22.0

Abstract:

A theoretical framework was developed for predicting the line shape and integrated intensities of dopant-induced features in the infrared absorption spectrum of solid molecular hydrogen matrices containing S-state atomic impurities, such as alkali metal atoms or rare gas atoms. Path integral Monte Carlo simulations of Ar-doped, Kr-doped, and Xe-doped solid molecular hydrogen were performed in order to provide testable quantitative predictions of the line shapes of dopant-induced features in these systems infrared absorption spectra. The interaction-induced dipole moment of the Ar-H2 van der Waals dimer was computed using ab initio quantum chemical methods in order to provide input for future calculations of the integrated intensity of Ar-induced absorption features in Ar-doped solid hydrogen matrices.

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy
  • Optics
  • Solid State Physics

Distribution Statement:

APPROVED FOR PUBLIC RELEASE