L2 calculations of resonances and final rotational distributions for HCO→H+CO
Creators
- 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
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 25042297
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- CARBON MONOXIDE; CHEMICAL REACTIONS; DECOMPOSITION; EIGENVALUES; FORMYL RADICALS; HAMILTONIANS; POTENTIALS; RESONANCE; ROTATIONAL STATES; TIME DEPENDENCE; YIELDS
- Descriptors DEC
- ACYL RADICALS; CARBON COMPOUNDS; CARBON OXIDES; CHALCOGENIDES; ENERGY LEVELS; EXCITED STATES; MATHEMATICAL OPERATORS; OXIDES; OXYGEN COMPOUNDS; QUANTUM OPERATORS; RADICALS