Study of Energy and Charge Transfer Processes in Varied Systems
par Mukul Dhiman
Univ Gustave Eiffel, Univ Paris Est Créteil, CNRS,
MSME, Marne-la-Vallée
Mardi 26 novembre à 11h – Amphitéâtre de l’ISMO
The energy and charge transfer mechanisms are the backbone of all types of atomic and molecular
processes. The elementary mechanism like photo-excitation opens a broad range of intermolecular processes
essential for formation of several charged species through excitation decay and charge transfer process. The
modelling of these mechanisms gives us the insights to the observation and prediction of chemical processes
occurring in nature. Many of these mechanisms can help us unveil the elementary processes happening in
deep space leading to formation of complex molecules. Modelling of such processes occurring within our
atmosphere can also help us reach our carbon neutral goal by reducing the toxins.
In this talk I will present some of the methods developed and utilized in the course of my research
work to study such systems like Diatomic-In-Molecule (DIM)[1], Hole Particle Pseudopotential (HPP)[2],
Importance of Diabatization[3], Wave-packet method[4, 5] and Quantum Thermal Bath based method[6].
References
[1] Mukul Dhiman. Modelling excited argon clusters: ggeometries, spectroscopic properties and non-
adiabatic relaxation dynamics. PhD thesis, Normandie Universit´e, 2022.
[2] Mukul Dhiman, Julie Douady, and Benoit Gervais. Geometry, absorption and luminescence of small
ar clusters. Molecular Physics, 120(9):e2049905, 2022.
[3] Mukul Dhiman and Benoit Gervais. An update to isomers of rydberg excitations in argon clusters.
arXiv preprint arXiv:2409.06484, 2024.
[4] S Morisset, Y Ferro, and A Allouche. Study of the sticking of a hydrogen atom on a graphite surface
using a mixed classical-quantum dynamics method. The Journal of chemical physics, 133(4), 2010.
[5] David Lauvergnat and Andr´e Nauts. Quantum dynamics with sparse grids: A combination of smolyak
scheme and cubature. application to methanol in full dimensionality. Spectrochimica Acta Part A:
Molecular and Biomolecular Spectroscopy, 119:18–25, 2014.
[6] Nastasia Mauger, Thomas Pl´e, Louis Lagard`ere, Sara Bonella, Etienne Mangaud, Jean-Philip Piquemal,
and Simon Huppert. Nuclear quantum effects in liquid water at near classical computational cost using
the adaptive quantum thermal bath. The Journal of Physical Chemistry Letters, 12(34):8285–8291, 2021