Recent developments in the quantum dynamical characterization of unimolecular resonances

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.