Published January 15, 1994 | Version v1
Journal article

L2 calculations of resonances and final rotational distributions for HCO→H+CO

  • 1. Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322 (United States)

Description

We present calculations for 40 resonances for nonrotating HCO, using an earlier fit to ab initio calculations of the HCO potential. The method used is a completely L2 approach, augmented by a localized negative imaginary potential which serves as an absorbing boundary in the asymptotic region. The real Hamiltonian is diagonalized in a large basis, using a truncation/recoupling approach, and a subset of the eigenvectors are then used to represent the complex Hamiltonian. This Hamiltonian is diagonalized yielding complex eigenvalues, some of which correspond to resonances. Final rotational distributions of the CO fragment are also calculated for two resonances by a straightforward scattering analysis of the complex L2 wave functions in the near asymptotic region. Comparisons of the new results are made with previous time-independent and time-dependent calculations, and with experiment, including two sets of very recent, preliminary experiments that have determined resonance widths

Additional details

Publishing Information

Journal Title
Journal of Chemical Physics
Journal Volume
100
Journal Issue
2
Journal Page Range
p. 1021-1027.
ISSN
0021-9606
CODEN
JCPSA6