Simulation of the dynamics of vibrationally mediated photodissociation for deuterated pyrrole

Abstract

Abstract The dynamics of photodissociation for vibrationally pre-excited deuterated pyrrole molecules is simulated using ab initio multiple cloning (AIMC) approach. Total kinetic energy release (TKER) spectra and dissociation times are calculated. The results for pyrrole and deuterated pyrrole molecules with and without vibrational pre-excitation are compared. Calculations show that, as expected, the kinetic energy of additional dissociation fragments is lower in deuterated pyrrole and mostly located in the upper-middle part of the TKER spectrum. However, despite lower energy of dissociative bond vibrations, pre-excitation of deuterated pyrrole leads to higher dissociation yield increase than in pyrrole and significantly shortens dissociation time.