A combined nuclear dynamics and electronic study of the coupling between the internal rotation of the methyl group and the intramolecular proton transfer in 5-methyltropolone

A combined nuclear dynamics and electronic study of the coupling between internal rotation of the methyl group and proton transfer in the 5-methyl-tropolone molecule was performed. A three-dimensional (PES) model was considered for this study. For this PES, the nuclear stationary states were obtained using the full quantum discrete variable representation (DVR). The PES was fitted to electronic calculations using a wide range of methods to deal with the singlet excited electronic state S1.