Story of the week :

Atomic and molecular clusters: designer materials for the nanoworld

 

Our research group is interested in theoretical (computational study of) electronic structure and molecular reaction dynamics.

Our contributions have been in the area of

        - Fitting of the ab initio potential energy surfaces e.g. (He, H2+), (He2, H+), (CO2-H2)

           First one to develop 3D spline interpolation (1975!)

       - Quasiclassical trajectory calculations: Effect of reagent translation, vibration, rotation

           (H, H2), (H-, H2), (He, H2+), (Li, FH), gas-surface scattering, Non-linear dynamics, chaos/fractals

       - Time-dependent wave packet dynamics

           Collinear (He, H2+), for simulation click the link below.

                                          Wave packet evolving on HeH2+potential energy surface
                      Resonances in collinear (He, H2+), (He, HD+), (H-, H2)
 
                                              3D (He,H2+), (He, HD+), (He2H+)
 
                       Photoexcitation: vibration mediated photodissociation - HI

                       Resonance raman - HI, DI

                 -    Excited state intramolecular proton transfer

                                                              Salicylic acid, naphthoic acid
                                   
                   
                 -     Structure and stability of water clusters


                       for optimal geometries, click here

                 -  Time-dependent DFT : excited states of F2

 

                      Computational Chemistry



        Current Interests


                  -  bound states of He2H+

                  -  potential energy surface of (He, F2)

                  -  Time-dependent wave packet dynamics of (He, H2+), (He, HD+), (He+, H2)

                  -  hydrogen bonding in different systems

                  -  water clusters around small molecules