Modelling photodissociation reactions of methanol using non-adiabatic quantum dynamics simulations Leon Cigrang University College London, UK The use of high level, multidimensional quantum dynamics methods such as MCTDH and vMCG can be used to provide an accurate description of a time-evolving system by approximately solving the Time-Dependent Shrödinger Equation. The inclusion of non-adiabaticity in these simulations makes it possible to understand excited state dynamical processes such as photodissociation. This poster presents the work carried out towards understanding and explaining the different photodissociation pathways of methanol. The electronic structure of methanol is calculated using the Restricted Active Space (RAS) method and the quantum dynamics simulations were carried out using the Direct-Dynamics variant of the variational Multi-Configurational Gaussian method (DD-vMCG). The the on-the-fly calculation of the potential energy surfaces along all of the normal modes of methanol, the branching ratios (and timescales) of the photodissociation reaction are determined. References 1. Meyer, H.-D.; Manthe, U.; Cederbaum, L. S. The Multi-Configurational Time- Dependent Hartree Approach. Chem. Phys. Lett. 1990, 165, 73–78. 2. Richings, G. W.; Polyak, I.; Spinlove, K. E.; Worth, G. A.; Burghardt, I.; La- sorne, B. Quantum dynamics simulations using Gaussian wavepackets: the vMCG method. Int. Rev. Phys. Chem. 2015, 34, 269–308. 3. Malmqvist, P.; Rendell, A.; Roos, B.The restricted active space self-consistent-field method, implemented with a split graph unitary group approach. J. Phys. Chem. 1990, 94, 5477-5482
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