3 papers
cond-mat.mtrl-sci2025
Construction of First Principle Based Adiabatic and Diabatic Hamiltonian for TiO unit of BaTiO Crystal: Photoemission Spectra and Ferroelectricity
Mantu Kumar Sah, Soumya Mukherjee, Satyam Ravi +1
The ferroelectric property of BaTiO crystal arises from the strong Pseudo Jahn-Teller (PJT) interactions between the non-degenerate ground electronic state, and the…
physics.chem-ph2024
Quasi-classical Trajectory Calculations on a Two-state Potential Energy Surface Including Nonadiabatic Coupling Terms as Friction for D+ + H2 Collisions
Soumya Mukherjee, Swagato Saha, Sandip Ghosh +3
Akin to the traditional quasi-classical trajectory method for investigating the dynamics on a single adiabatic potential energy surface for an elementary chemical reaction, we carr…
physics.chem-ph2019
Topological Studies related to Molecular Systems formed soon after the Big Bang: HeH2+ as the Precursor for HeH+
Narayanasami Sathyamurthy, Michael Baer, Satyam Ravi +3
In the early universe, following the nucleosynthesis, conditions were right for recombination processes to take place yielding neutral atoms H, He and Li. The understanding so far…