|INDIAN INSTITUTE OF SCIENCE EDUCATION & RESEARCH, MOHALI|
Knowledge city, Sector 81, SAS Nagar
Manauli PO 140306
Tel & Fax: +91-172-2240266 (O)
Research Area: Molecular Reaction Dynamics and electronic structure calculations for diatomic anions and atomic and molecular clusters, pattern formation
Our research group has done a lot of work, computing quality ab initio potential energy surfaces for a few elementary reactions, representing them in an analytical form and investigating the reaction dynamics using the time-dependent quantum mechanical wave packet approach. Some of our favourite systems have been (He, H2+) and (H-, H2). These are prototypical reactions and also are of fundamental interest.
In recent years, we have been investigating the electronic excitation in several systems including certain carboxylic acids using the time-dependent density functional theory and examining the influence of dimer formation and hydration on the absorption maximum.
We have spent a lot of effort in studying hydrogen bonded clusters and the properties of atoms and molecules in a confined environment. Particularly worth mentioning are the studies on endohedral fullerenes and host-guest interactions therein. One of our recent discoveries has been the blue shift in stretching frequencies of molecules inside a fullerene cage. We have also demonstrated that the guest species can stabilise a cage as in CH4@(H2O)20 or in H+@C20.
Very recently, we have computed ground and excited potential energy curves for diatomic anions containing at least one hydrogen atom: H2,CH-,NH-and OH-.
We are investigating symmetry and pattern formation in flowers!