Quantum-classical modeling of photoisomerization of polyatomic molecules

Abstract

Quantum dynamics study of fulvene double bond photoisomerization: The role of intramolecular vibrational energy redistribution and excitation energy J. Chem. Phys. 135, 134303 (2011) A new method, non-Markovian quantum-classical approximation ͑NQCA͒, is suggested to model the photoisomerization of polyatomic molecules. The NQCA method can be successfully applied to follow the photoisomerization process for a wide class of reacting systems, namely, those for which the time scale required for the equilibration in the phase space of the potential energy surface ͑PESs͒ is short compared to the time scale of the transitions between them. Such a situation is quite typical for the nonadiabatic transitions between the different electronic states in polyatomic molecules, where a high density of vibronic states facilitates the intramolecular vibrational energy redistribution, thus providing an efficient relaxation for the phase space distribution. The NQCA can easily be combined with molecular dynamics and quantum-chemical methods to describe the evolution of the classical degrees of freedom and the quantum part of the problem.

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Photoisomerization of Stilbene: The Detailed XMCQDPT2 Treatment

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Photoisomerization of Stilbene: A Spin-Flip Density Functional Theory Approach

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