Title

Fully Complex Implementation Of The Robert-bonamy Formalism: Half Widths And Line Shifts Of H2O Broadened By N2

Document Type

Article

Publication Date

10-1-1996

Publication Title

Journal Of Chemical Physics

Department

Chemistry

Abstract

The complex semiclassical formalism of Robert and Bonamy is used to calculate both half widths and line shifts for water vapor in a bath of nitrogen. The assumed intermolecular potential is a combination of electrostatic, Lennard-Jones 6-12 atom-atom, induction, and dispersion terms. The complex valued resonance functions have been previously evaluated when the assumed potential was electrostatic only. In this work these functions are evaluated when the potential is extended to include the atom-atom terms. Calculations made in the 3 nu(1)+nu(3) vibrational band of H2O are in good agreement with experimental results for both the half width and line shifts. It is shown that the imaginary parts are important for both the line shift and half width calculations.

Volume

105

Issue

14

pp.

5711-5721

ISSN

0021-9606