Ph.D(1991)  IACS,Kolkata

Research Interest We are a computational chemistry group, with additional interests in computational physics. Our research interests fall into: (i) ab initio electronic structure theory of atomic and molecular and (ii) atomic and molecular properties, spectroscopy, and photochemistry. We design and apply quantum mechanical many-body methods that enable precise determination of the ground and excited state potential energy surfaces and properties of molecular systems. We are also interested in accurate quantum mechanical calculations for highly correlated many-electron systems.

Currently, we are investigating the spectroscopic properties of atom embedded in the neutral and charged fullerene. The redistribution of electron density for the encapsuled atom furnishes interesting results on the oscillator strengths and transition probabilities indicating the endohedral effect. This is likely to be of importance for analyzing confinement effects in geological samples. In addition, we are studying the spectroscopic properties of system(s) containing heavy atom(s) using state-specific multi-reference coupled cluster theory.