Quantum hopping techniques applied to vibrational energy transfer Original Research Article

Mixed quantum/classical methods applied to vibrational energy exchange are presented. Vibrational MDQT is based on the Tullyʹs 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.