Modeling Photodissociation: Quantum Dynamics Simulations of Methanol.

ABSTRACT: A comprehensive computational study of the gas-phase photodissociation dynamics of methanol is presented. Using a multiconfigurational active space based method (RASSCF) to obtain multidimensional potential energy surfaces (PESs) on-the-fly, direct quantum dynamics simulations were run using the variational multi-configurational Gaussian method (DD-vMCG). Different initial excitation energies were simulated to investigate the dependence of the branching ratios on the electronic state being populated. A detailed mechanistic explanation is provided for the observed differences with respect to the excitation energy. Population of the lowest lying excited state of methanol leads to rapid hydroxyl hydrogen loss as the main dissociation channel. This is rationalized by the strongly dissociative

SUBMITTER: Cigrang LLE 

PROVIDER: S-EPMC11403662 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature