Direct mixed-quantum/classical computations of k(T). An analysis of the use of different coordinate systems
Author:
Publisher
Wiley
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics
Reference33 articles.
1. Rate constants calculation with a simple mixed quantum/classical implementation of the flux-flux correlation function method
2. Critical comparison of approximate and accurate quantum‐mechanical calculations of rate constants for a model activated reaction in solution
3. Reactive scattering using a mixed quantum-classical paradigm
4. Semiclassical reactive scattering: the Hermite correction method in hyperspherical coordinates
5. Reactive scattering by wave packet propagation. A semiclassical calculation of cross sections
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1. A comparison between reduced dimensionality and mixed quantum/classical evaluations of k(T) using the flux–flux correlation function formalism;Chemical Physics Letters;2011-09
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