4 papers
The Role of Electron-Nuclear Coupling on Chemical and Physical Processes
Soumya Mukherjee, Satrajit Adhikari
Over the last few decades, Born-Oppenheimer (BO) and Born-Oppenheimer-Huang (BOH) treatments for electron-nuclear equation of motion have been considered as the cornerstone for qua…
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…
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…
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…