CCMST/Physical Chemistry Joint Seminar

From semiclassical to classical reaction dynamics in a quantum spirit

State resolved integral cross sections of gas-phase chemical reactions are among the most re•ned data on chemical reactivity at the atomic scale. In their standard classical description, each trajectory starting from the reagents with classical actions corresponding to reagent quantum numbers have the same unit statistical weight. However, the semiclassical approach of molecular collisions pioneered by Miller and Marcus in the early seventies suggests to replace it by a Gaussian weight such that the closer the actions of the nal fragments to integer values, the larger the weight [1]. This procedure actually amounts to take Bohr quantization into account in the classical treatment of the dynamics. The goal of the talk is to justify Gaussian weighting from fi•rst principle, show its strength and weakness and possible alternatives necessary to face the challenging issue of polyatomic reactions [2, 3].

[1] L. Bonnet and J.-C. Rayez, Chem. Phys. Lett., 397, 106 (2004).
[2] L. Bonnet and J. Espinosa-Garcia, J. Chem. Phys., 133, 164108 (2010).
[3] L. Bonnet, J. Chem. Phys. 133, 174108 (2010)

For more information contact Prof. Rigoberto Hernandez (404-894-0594).