Quantum hopping techniques applied to vibrational energy transfer |
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Authors: | JA Beswick |
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Affiliation: | IRSAMC, Université Paul Sabatier, 31062 Toulouse, France |
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Abstract: | Mixed quantum/classical methods applied to vibrational energy exchange are presented. Vibrational MDQT is based on the Tully's Molecular Dynamics with Quantum Transitions with the quantal degrees of freedom represented in a diabatic spectral basis. MQCS is similar in spirit but it uses a Discrete Variable Representation (DVR) of the quantum degrees of freedom. Applications include vibrational predissociation in van der Waals complexes and vibrational energy exchange in atom surface collisions. |
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