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Sharafeddin, OA ; Hinsen, K ; Carrington, T ; Roux, B

Mixed quantum-classical molecular dynamics methods applied to intramolecular proton transfer in acetylacetone

Journal of Computational Chemistry 18 (14) 1760-1772

par Administrateur - publié le , mis à jour le

Abstract :

We present results of mixed quantum-classical molecular dynamics simulations of the intramolecular proton transfer in acetylacetone. Simulations are performed starting from the reactant and transition state configurations with initial velocities at each configuration chosen from an ensemble at 300 M. The proton motion is treated quantum mechanically and the remaining degrees of freedom are treated classically.