Modeling of thermal effects on photo-dissociation dynamics of diatomic molecular ion HCl +

Abstract

The dynamics of photo-dissociation of a diatomic molecular ion (HCl +) interacting with ultra short infrared laser pulses have been explored at both zero and non-zero temperatures. The potential that we have used for the systems was calibrated with the help of the ab initio theoretical calculation at the CCSD/aug-cc-pVTZ level and then fitted with an appropriate Morse potential. The vibrational eigenvalues and eigenfunctions were obtained by the time-independent Fourier grid Hamiltonian (FGH) method. Then, the time dependent Schrödinger equation is solved by invoking the time dependent FGH method. The changes of photo-dissociation probability of HCl + have been explored with the variation of the light intensity, and temperature. Our model has been introduced to mimic the medium induced perturbation.