Beyond Born–Oppenheimer theory for spectroscopic and scattering processes

B Mukherjee, K Naskar, S Mukherjee… - … Reviews in Physical …, 2019 - Taylor & Francis
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 …

Structure and dynamics of electronically excited molecular systems

S Mahapatra - Wiley Interdisciplinary Reviews: Computational …, 2022 - Wiley Online Library
Abstract Structure and dynamics of electronic excited states of molecular systems is of
contemporary interest to understand a rich variety of processes ranging from molecular …

Construction of Beyond Born‐Oppenheimer Based Diabatic Surfaces and Generation of Photoabsorption Spectra: The Touchstone Pyrazine (C4N2H4)

S Hazra, S Mukherjee, S Ravi, S Sardar… - …, 2022 - Wiley Online Library
We construct theoretically “exact “and numerically “accurate” Beyond Born‐Oppenheimer
(BBO) based diabatic potential energy surfaces (PESs) of pyrazine (C4N2H4) molecule …

ADT: A Generalized Algorithm and Program for Beyond Born–Oppenheimer Equations of “N” Dimensional Sub-Hilbert Space

K Naskar, S Mukherjee, B Mukherjee… - Journal of Chemical …, 2020 - ACS Publications
The major bottleneck of first principle based beyond Born–Oppenheimer (BBO) treatment
originates from large number and complicated expressions of adiabatic to diabatic …

The role of electron–nuclear coupling on multi-state photoelectron spectra, scattering processes and phase transitions

J Dutta, S Mukherjee, K Naskar, S Ghosh… - Physical Chemistry …, 2020 - pubs.rsc.org
We present first principle based beyond Born–Oppenheimer (BBO) theory and its
applications on various models as well as realistic spectroscopic and scattering processes …

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 …

S Mukherjee, S Ravi, J Dutta, S Sardar… - Physical Chemistry …, 2022 - pubs.rsc.org
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 …

Vibronically coupled states: Computational considerations and characterisation of vibronic and rovibronic spectroscopic parameters

K Sharma, TA Miller, JF Stanton - International Reviews in Physical …, 2021 - Taylor & Francis
The interaction of electronic and nuclear motion–broadly categorised as 'vibronic coupling'–
plays a number of roles in areas that range from molecular dynamics to electronic …

A beyond Born–Oppenheimer treatment of C6H6+ radical cation for diabatic surfaces: Photoelectron spectra of its neutral analog using time-dependent discrete …

S Mukherjee, S Ravi, K Naskar, S Sardar… - The Journal of …, 2021 - pubs.aip.org
We employ theoretically “exact” and numerically “accurate” Beyond Born–Oppenheimer
(BBO) treatment to construct diabatic potential energy surfaces (PESs) of the benzene …

Conical intersections and nonadiabatic coupling terms in 1, 3, 5-C6H3F3+: A six state beyond Born-Oppenheimer treatment

S Mukherjee, J Dutta, B Mukherjee, S Sardar… - The Journal of …, 2019 - pubs.aip.org
In order to circumvent numerical inaccuracy originating from the singularity of nonadiabatic
coupling terms (NACTs), we need to perform kinetically coupled adiabatic to potentially …

An Exhaustive Quantum-Classical Study of C6F6+ Using the Newly Formulated Parallel TDDVR Method

S Sardar - The Journal of Physical Chemistry A, 2024 - ACS Publications
We recently implemented our parallelized quantum-classical dynamical approach, known as
the Time-Dependent Discrete Variable Representation (TDDVR) method, which is applied to …