Beyond Born–Oppenheimer theory for spectroscopic and scattering processes
We review our development on beyond Born–Oppenheimer (BBO) theory and its
implementation on various models and realistic molecular processes as carried out over the …
implementation on various models and realistic molecular processes as carried out over the …
Simulations of photoinduced processes with the exact factorization: State of the art and perspectives
This Perspective offers an overview of the applications of the exact factorization of the
electronnuclear wavefunction to the domain of theoretical photochemistry, where the aim is …
electronnuclear wavefunction to the domain of theoretical photochemistry, where the aim is …
Beyond Born–Oppenheimer Constructed Diabatic Potential Energy Surfaces for HeH2+
First-principles based beyond Born–Oppenheimer theory has been employed to construct
multistate global Potential-Energy Surfaces (PESs) for the HeH2+ system by explicitly …
multistate global Potential-Energy Surfaces (PESs) for the HeH2+ system by explicitly …
Beyond Born-Oppenheimer theory for ab initio constructed diabatic potential energy surfaces of singlet H3+ to study reaction dynamics using coupled 3D time …
The workability of beyond Born-Oppenheimer theory to construct diabatic potential energy
surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by …
surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by …
Study on Quantum Dynamics of the Na + Na2 Exchanged Reaction and Lifetime Prediction of Na3 Complex Based on the Neural Network Potential Energy Surface
J Zhang, B Buren, Y Li - The Journal of Physical Chemistry A, 2024 - ACS Publications
A high-precision global potential energy surface (PES) is constructed for the Na3 system
based on high-level ab initio calculations and the fundamental invariant neural network (FI …
based on high-level ab initio calculations and the fundamental invariant neural network (FI …
ADT: A Generalized Algorithm and Program for Beyond Born–Oppenheimer Equations of “N” Dimensional Sub-Hilbert Space
The major bottleneck of first principle based beyond Born–Oppenheimer (BBO) treatment
originates from large number and complicated expressions of adiabatic to diabatic …
originates from large number and complicated expressions of adiabatic to diabatic …
Conical intersections and diabatic potential energy surfaces for the three lowest electronic singlet states of H3+
Saikat Mukherjee, Debasis Mukhopadhyay, Satrajit Adhikari; Conical intersections and
diabatic potential energy surfaces for the three lowest electronic singlet states of| ${\rm H} …
diabatic potential energy surfaces for the three lowest electronic singlet states of| ${\rm H} …
The role of electron–nuclear coupling on multi-state photoelectron spectra, scattering processes and phase transitions
We present first principle based beyond Born–Oppenheimer (BBO) theory and its
applications on various models as well as realistic spectroscopic and scattering processes …
applications on various models as well as realistic spectroscopic and scattering processes …
Construction of diabatic Hamiltonian matrix from ab initio calculated molecular symmetry adapted nonadiabatic coupling terms and nuclear dynamics for the excited …
We present the molecular symmetry (MS) adapted treatment of nonadiabatic coupling terms
(NACTs) for the excited electronic states (22E′ and 12A1′) of Na3 cluster, where the …
(NACTs) for the excited electronic states (22E′ and 12A1′) of Na3 cluster, where the …
Beyond Born–Oppenheimer based diabatic surfaces of 1, 3, 5-C 6 H 3 F 3+ to generate the photoelectron spectra using time-dependent discrete variable …
In this article, Beyond Born–Oppenheimer (BBO) treatment is implemented to construct
diabatic potential energy surfaces (PESs) of 1, 3, 5-C6H3F3+ over a series [eighteen (18)] of …
diabatic potential energy surfaces (PESs) of 1, 3, 5-C6H3F3+ over a series [eighteen (18)] of …