Published May 22, 2004
| Version v1
Journal article
Converged quantum calculations of HO2 bound states and resonances for J=6 and 10
Creators
- 1. Centre for Computational Molecular Science, Chemistry Building 68, University of Queensland, Qld 4072, Brisbane (Australia)
Description
Bound and resonance states of HO2 are calculated quantum mechanically using both the Lanczos homogeneous filter diagonalization method and the real Chebyshev filter diagonalization method for nonzero total angular momentum J=6 and 10, using a parallel computing strategy. For bound states, agreement between the two methods is quite satisfactory; for resonances, while the energies are in good agreement, the widths are in general agreement. The quantum nonzero-J specific unimolecular dissociation rates for HO2 are also calculated
Additional details
Identifiers
- DOI
- 10.1063/1.1711811;
Publishing Information
- Journal Title
- Journal of Chemical Physics
- Journal Volume
- 120
- Journal Issue
- 20
- Journal Page Range
- p. 9583-9593
- ISSN
- 0021-9606
- CODEN
- JCPSA6
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 36002662
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS; S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- ANGULAR MOMENTUM; BOUND STATE; CONVERGENCE; DISSOCIATION; ENERGY LEVELS; HYDROPEROXY RADICALS; INFORMATION THEORY; QUANTUM MECHANICS; RESONANCE
- Descriptors DEC
- MECHANICS; RADICALS
Optional Information
- Notes
- (c) 2004 American Institute of Physics.