Theoretical Studies on Excited Molecular Vibrational States.
Abstract
Calculations are performed for the scattering of electrons from H2(+) in the fixed-nuclei approximation. It is assumed that amplitudes for rotationally and vibrationally inelastic scattering can be constructed knowing the parameters of the elastic scattering for the fixed nuclei adiabatic nuclei theory; thus emphasis has been on the determination of accurate elastic scattering parameters in the fixed-nuclei approximation. The hydrogen molecular ion was chosen as a prototype target because its states are known exactly (in the Born-Oppenheimer theory) or can be represented accurately using variational theory. Calculations are carried out for coupled and uncoupled single-center partial waves. Significant disagreement with earlier work is obtained based on the projection technique used to obtain the static-exchange potential. In particular the p-wave phase shifts (or eigenphases in the coupled approximation) are significantly smaller when the projection onto the space of the target electron is made with the full target ls(sigma sub g) eigenstate, rather than only its zeroth-order component. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 01, 1977
- Accession Number
- ADA045902
Entities
People
- A. Burke Ritchie
- B. R. Tambe
Organizations
- University of Alabama