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• W1969134938 abstract "We extend a recently developed wave packet method for computing the state-to-state quantum dynamics of AB + CD → ABC + D reactions [M. T. Cvitaš and S. C. Althorpe, J. Phys. Chem. A 113, 4557 (2009)] to include the Chebyshev propagator. The method uses the further partitioned approach to reactant-product decoupling, which uses artificial decoupling potentials to partition the coordinate space of the reaction into separate reactant, product, and transition-state regions. Separate coordinates and basis sets can then be used that are best adapted to each region. We derive improved Chebyshev partitioning formulas which include Mandelshtam-and-Taylor-type decoupling potentials, and which are essential for the non-unitary discrete variable representations that must be used in 4-atom reactive scattering calculations. Numerical tests on the fully dimensional OH + H2 → H2O + H reaction for J = 0 show that the new version of the method is as efficient as the previously developed split-operator version. The advantages of the Chebyshev propagator (most notably the ease of parallelization for J > 0) can now be fully exploited in state-to-state reactive scattering calculations on 4-atom reactions." @default.
• W1969134938 created "2016-06-24" @default.
• W1969134938 creator A5027928979 @default.
• W1969134938 creator A5062978136 @default.
• W1969134938 date "2013-08-09" @default.
• W1969134938 modified "2023-10-18" @default.
• W1969134938 title "A Chebyshev method for state-to-state reactive scattering using reactant-product decoupling: OH + H₂ → H₂O + H" @default.
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• W1969134938 doi "https://doi.org/10.1063/1.4817241" @default.
• W1969134938 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23947855" @default.
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