Recent developments in the quantum dynamical characterization of unimolecular resonances

Zhang, Hong and Smith, Sean C. (2004) Recent developments in the quantum dynamical characterization of unimolecular resonances. Physical Chemistry Chemical Physics, 6 5: 884-894. doi:10.1039/b315824a


Author Zhang, Hong
Smith, Sean C.
Title Recent developments in the quantum dynamical characterization of unimolecular resonances
Journal name Physical Chemistry Chemical Physics   Check publisher's open access policy
ISSN 1463-9076
Publication date 2004-01-01
Sub-type Article (original research)
DOI 10.1039/b315824a
Volume 6
Issue 5
Start page 884
End page 894
Total pages 11
Place of publication UK
Publisher Royal Society of Chemistry
Language eng
Subject C1
250603 Reaction Kinetics and Dynamics
780103 Chemical sciences
Abstract We give a selective review of quantum mechanical methods for calculating and characterizing resonances in small molecular systems, with an emphasis on recent progress in Chebyshev and Lanczos iterative methods. Two archetypal molecular systems are discussed: isolated resonances in HCO, which exhibit regular mode and state specificity, and overlapping resonances in strongly bound HO2, which exhibit irregular and chaotic behavior. Recent progresses for non-zero total angular momentum J calculations of resonances including parallel computing models are also included and future directions in this field are discussed.
Keyword Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Product State Distributions
Total Angular-momentum
Subspace Filter Diagonalization
Dependent Schrodinger-equation
Boundary Inhomogeneity Method
Lanczos Subspace
Scattering Calculations
Reactive Scattering
Mechanical Calculations
Calculating Resonances
Q-Index Code C1

 
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Created: Wed, 15 Aug 2007, 14:12:11 EST