Converged quantum calculations of HO2 bound states and resonances for J=6 and 10
Data(s) |
01/01/2004
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Resumo |
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. (C) 2004 American Institute of Physics. |
Identificador | |
Idioma(s) |
eng |
Publicador |
American Institute of Physics |
Palavras-Chave | #Physics, Atomic, Molecular & Chemical #Total Angular-momentum #Discrete Variable Representation #Subspace Filter Diagonalization #Potential-energy Surface #Unimolecular Decay-rates #Reactive Scattering #Mechanical Calculations #Lanczos Subspace #Rate Constants #Polynomial Expansion #C1 #250603 Reaction Kinetics and Dynamics #780103 Chemical sciences |
Tipo |
Journal Article |