Research Interest

Entanglement of molecular orientation and vibronic dynamics:

In ultrafast photoexcitation, even an ensemble of randomly oriented molecules develops entanglement between molecular orientation and vibronic (electronic and nuclear) degrees of freedom. Using fully quantum simulations on LiH, we show that a few-cycle NIR or UV pulse induces orientation-dependent dynamics, where only a handful of principal orientations dominate the coherent evolution. These orientations correlate with specific superpositions of Σ and Π electronic states, leading to charge migration and nuclear motion. This work highlights how light–matter interaction can encode orientation-dependent control pathways in molecular ensembles.

Photodissociation dynamics of methane and deuteromethane in two‑color attosecond‑near infrared field:

The Jahn-Teller (JT) effect, a pivotal occurrence in nonlinear molecular systems featuring degenerate electronic configurations, serves as a fundamental mechanism for ultrafast geometric relaxation. Such ultrafast intramolecular relaxation dynamics of photoexcited molecules are of fundamental photochemical interest. The methane cation (CH4+ / CD4+ ) stands as a classic system showcasing JT distortions.  Here, we are working on the quantum dynamical study on the three lowest states of CD4+ upon sudden ionization using an XUV attopulse for two nuclear coordinates that describe the structural rearrangement. 

Ph. D Work: 

In my Ph.D., I worked on the coupled electron and nuclear dynamics of small, one and two-electron molecular systems ( HD+ , H2+ , H2 ) in strong laser fields. I mainly studied the dissociative ionization reaction processes and the effect of the Carrier-Envelope Phase (CEP) of ultrashort laser pulses on these processes. I used both classical and quantum mechanical methods to study the dynamics. In the classical trajectory Monte Carlo (CTMC) method, I have used the Hamiltonian formalism of the classical mechanics and solved the coupled Hamilton’s equation of motion for the dynamics in the presence of the laser field. In the Quantum dynamics time dependent Schrödinger equation (TDSE) is solved by applying the split-operator method. The initial wavepacket is constructed by multiplying the vibrational bound state and the ground electronic state. Bound states are calculated by the Fourier-Grid Hamiltonian method, and the ground electronic state is calculated by imaginary time propagation.