Quasi-classical rate constant calculations

Lagana and co-workers utilized a wide variety of parallel supercomputers to calculate the rate constants and cross sections of various gas phase chemical reactions.2 79-284 They computed the quasi-classical rate constants and cross sections for the H + and D + reactions, using both shared-... 

H.-J. (1999) Quantum-mechanical calculation of the thermal rate constant for the H2+CI —> H+HCl reaction, Chem. Phys. Lett. 313, 647-54 Balucani, N., Cartechini, L., Casavecchi, P., Volpi, G. G., Aoiz, F. J., Banares, L., Menendez, M., Bian, W. and Wemer, H.-J. (2000) Dynamics of the CI+D2 reaction a comparison of crossed molecular beam experiments with quasi-classical trajectory calculations on a new ab initio potential energy surface, Chem. Phys. Lett. 328, 500-8 Shen, C., Wu, T., Ju, G. and Bian, W. (2001) Cl+HD reaction dynamics from quasiclassical trajectory calculation on a new ab initio potential energy surface, Chem. Phys. 272, 61-8. 

The preceding presentation describes how the collision impact parameter and the relative translational energy are sampled to calculate reaction cross sections and rate constants. In the following, Monte Carlo sampling of the reactant s Cartesian coordinates and momenta is described for atom + diatom collisions and polyatomic + polyatomic collisions. Initial energies are chosen for the reactants, which corresponds to quantum mechanical vibrational-rotational energy levels. This is the quasi-classical model [2-4]. 

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