Research Projects

The proposed project deals with the multimode quantum dynamical simulation of ultrafast non-radiative intermolecular decay processes [double interatomic coulombic decay (dICD), electron transfer mediated decay (ETMD) ]. This will be the first quantum dynamical investigation of dICD process on multidimensional surface. This project deals with the investigation of dICD process for the He*M? (M=Li, Na, etc.) van der waals cluster as well as ETMD processes for micro-solvated Mg2+(H?O)n (n=1,2) cluster. For the quantum dynamics simulation all the required potential energy surfaces will be developed for excited states as well as decay rates for both the decay processes and later on nuclear dynamics simulation will be done. The multiconfigurational time dependent Hartree (MCTDH) approach will be used to treat the dynamics of both diCD and ETMD processes to accurately calculate the electron and kinetic energy release spectra. One of the important aspect of this project is the investigation of dICD process of He*M? (M=Li, Na) cluster which can be used as a minimal model to understand the dynamics of dICD inside the He droplet environment in the presence of alkali dimers. This project also deals with the effect of proton transfer dynamics on ETMD process of Mg2+(H?O)? which will shed new light on the competition between the proton transfer dynamics and intermolecular non-radiative decay processes.