Research
Title : | Optimal Control of Nonadiabatic Chemical Dynamics Through Conical Intersections |
Area of research : | Chemical Sciences |
Focus area : | Theoretical Sciences, Photo induced Isomerisation |
Principal Investigator : | Prof. Susanta Mahapatra, University Of Hyderabad, Telangana |
Timeline Start Year : | 2023 |
Timeline End Year : | 2026 |
Contact info : | susanta.mahapatra@uohyd.ac.in |
Details
Executive Summary : | It is proposed to develop methods and algorithms to control the outcome of nonadiabatic chemical processes occurring through conical intersections of electronic potential energy surfaces. Time-dependent Schroedinger equation will be solved in the field of a laser pulse. The laser pulse parameters will be optimized in the framework of optimal control theory and using genetic algorithm. Extensive ab initio electronic structure calculations will be carried out for adiabatic electronic energies and methods will be developed to diabatize and analytically represent them for dynamical studies. Photo-induced isomerization and photodissociation dynamics of important heteroaromatic systems will be studied. The theoretical results will be compared with the available experimental results to establish the developed theoretical model. |
Total Budget (INR): | 6,60,000 |
Organizations involved
Implementing Agency : | University Of Hyderabad, Telangana Funding Agency :Anusandhan National Rsearch Foundation (ANRF)/Science and Engineering Research Board (SERB) | Source :Science and Engineering Research Board (SERB), DST 2022-23 | |