Converged quantum calculations of HO2 bound states and resonances for J=6 and 10


Autoria(s): Zhang, H.; Smith, S. C.
Data(s)

01/01/2004

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

http://espace.library.uq.edu.au/view/UQ:72343

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