15 citations · 24 across the 8 of their papers we have counts for
8 papers
\textit{Ab Initio} Adiabatic Potential Energy Surfaces and Non-adiabatic Couplings for O: Construction of Four State Diabatic Hamiltonian
Avik Guchait, Gourhari Jana, Satyam Ravi +2
We compute highly accurate first principle based \textit{ab initio} adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-…
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…
Non-adiabatic coupling as friction in the formation of H3+: A classical mechanical study
Michael Baer, Soumya Mukherjee, Satyam Ravi +2
By going beyond the Born-Oppenheimer approximation and treating the non-adiabatic coupling terms (NACTs) as equivalent to a frictional force in a molecular system, the classical eq…
Effect of surface temperature on quantum dynamics of H on Cu(111) using a chemically accurate potential energy surface
Joy Dutta, Souvik Mandal, Satrajit Adhikari +3
The effect of surface atom vibrations for H scattering from a Cu(111) surface at different temperatures is being investigated for hydrogen molecules in their rovibrational grou…
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…