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K. Chakrabarti

Publications and source records attributed to K. Chakrabarti.

16 recordsLinked to original sources
arXiv2026

Electron-impact cross sections for dissociation processes of vibrationally excited CH radical

This paper presents a theoretical investigation of the cross sections for dissociative electron attachment and dissociative excitation processes in vibrationally excited CH radicals induced by electron impact. Resonant electron-CH collisions are analyzed using the ab-initio R-matrix method, while nuclear dynamics are explored within the Local Complex Potential framework. A comprehensive set of vibrationally resolved cross sections and rate coefficients is provided for both the ground and first excited electronic states of the CH molecule. These findings contribute to a better understanding of the kinetics of non-equilibrium systems containing CH molecules with applications in plasma technologies for CO2 reduction, combustion processes and various astrophysical contexts.

physics.atom-ph↗
arXiv2024

A theoretical study of the dissociative recombination of SH$^+$ with electrons through the $^2Π$ states of SH

A quantitative theoretical study of the dissociative recombination of SH$^+$ with electrons has been carried out. Multireference, configuration interaction calculations were used to determine accurate potential energy curves for SH$^+$ and SH. The block diagonalization method was used to disentangle strongly interacting SH valence and Rydberg states and to construct a diabatic Hamiltonian whose diagonal matrix elements provide the diabatic potential energy curves. The off-diagonal elements are related to the electronic valence-Rydberg couplings. Cross sections and rate coefficients for the dissociative recombination reaction were calculated with a step-wise version of the multichannel quantum defect theory, using the molecular data provided by the block diagonalization method. The calculated rates are compared with the most recent measurements performed on the TSR ion storage ring in Heidelberg, Germany.

astro-ph.IM↗
arXiv2024

Low-energy collisions between electrons and BeD$^+$

Multichannel quantum defect theory is applied in the treatment of the dissociative recombination and vibrational excitation processes for the BeD$^+$ ion in the twenty four vibrational levels of its ground electronic state ($\textrm{X}\,{^{1}Σ^{+}},v_{i}^{+}=0\ldots 23$). Three electronic symmetries of BeD$^{**}$ states (\ensuremath{^{2}Π}, \ensuremath{^{2}Σ^{+}}, and \ensuremath{^{2}Δ}), are considered in the calculation of cross sections and the corresponding rate coefficients. The incident electron energy range is $10^{-5}$--2.7 eV and the electron temperature range is 100--5000~K. The vibrational dependence of these collisional processes is highlighted. The resulting data are useful in magnetic confinement fusion edge plasma modelling and spectroscopy, in devices with beryllium based main chamber materials, such as ITER and JET, and operating with the deuterium-tritium fuel mix. An extensive rate coefficients database is presented in graphical form and also by analytic fit functions whose parameters are tabulated in the supplementary material.

physics.plasm-ph↗
arXiv2024

Electron collision studies on the CH$_2^+$ molecular ion

Calculations are performed for electron collision with the methylene molecular ion CH$_2^+$ in its bent equilibrium geometry, with the goal to obtain cross sections for electron impact excitation and dissociation. The polyatomic version of the UK molecular R-matrix codes was used to perform an initial configuration-interaction calculation on the doublet and quartet states of the CH$_2^+$ ion. Subsequently, scattering calculations are performed to obtain electron impact electronic excitation and dissociation cross sections and, additionally, the bound states of the CH$_2$ molecule and Feshbach resonances in the $e$-CH$_2^+$ system.

physics.plasm-ph↗
arXiv2024

Dissociative recombination, and vibrational excitation of CO$^{+}$: model calculations and comparison with experiment

The latest molecular data - potential energy curves and Rydberg$/$valence interactions - characterizing the super-excited electronic states of CO are reviewed, in order to provide inputs for the study of their fragmentation dynamics. Starting from this input, the main paths and mechanisms for CO$^+$ dissociative recombination are analyzed; its cross sections are computed using a method based on Multichannel Quantum Defect Theory. Convoluted cross sections, giving both isotropic and anisotropic Maxwellian rate-coefficients, are compared with merged-beam and storage-ring experimental results. The calculated cross sections underestimate the measured ones by a factor of $2$, but display a very similar resonant shape. These facts confirm the quality of our approach for the dynamics, and call for more accurate and more extensive molecular structure calculations.

physics.atom-ph↗
arXiv2024

Dissociative recombination and vibrational excitation of BF$^{+}$ in low energy electron collisions

The latest molecular data - potential energy curves and Rydberg-valence interactions - characterising the super-excited electronic states of BF are reviewed in order to provide the input for the study of their fragmentation dynamics. Starting from this input, the main paths and mechanisms of BF$^+$ dissociative recombination and vibrational excitation are analysed. Their cross sections are computed for the first time using a method based on the multichannel quantum defect theory (MQDT), and Maxwellian rate-coefficients are calculated and displayed in ready-to-be-used format for low temperature plasma kinetics simulations.

physics.plasm-ph↗
arXiv2024

Dissociative recombination of the CH$^+$ molecular ion at low energy

The reactive collisions of the CH$^+$ molecular ion with electrons is studied in the framework of the multichannel quantum defect theory, taking into account the contribution of the core-excited Rydberg states. In addition to the $X^1Σ^+$ ground state of the ion, we also consider the contribution to the dynamics of the $a^3Π$ and $A^1Π$ excited states of CH$^+$. Our results - in the case of the dissociative recombination in good agreement with the storage ring measurements - rely on decisive improvements - complete account of the ionisation channels and accurate evaluation of the reaction matrix - of a previously used model.

astro-ph.IM↗
arXiv2023

Reactive collisions between electrons and BeH+ above dissociation threshold

Our previous studies of dissociative recombination, and vibrational excitation/de-excitation of the BeH$^+$ ion, based on the multichannel quantum defect theory, are extended to collision energies above the dissociation threshold, taking into account the vibrational continua of the BeH$^+$ ion and, consequently, its dissociative excitation. We have also significantly increased the number of dissociative states of $^2Π$, $^2Σ^+$ and $^2Δ$ symmetry included in our cross section calculations, generating the most excited-ones by using appropriate scaling laws. Our results are suitable for modeling the kinetics of BeH+ in edge fusion plasmas for collision energies up to 12 eV.

physics.atom-ph↗
arXiv2022

Population of ground and lowest excited states of Sulfur via the dissociative recombination of SH+ in the diffuse interstellar medium

Our previous study on dissociative recombination of ground state SH$^+$ into $^2Π$ states of SH is extended by taking into account the contribution of $^4Π$ states recently explored by quantum chemistry methods. Multichannel quantum defect theory is employed for the computation of cross sections and rate coefficients for dissociative recombination, but also for vibrational excitation. Furthermore, we produce the atomic yields resulting from recombination, quantifying the generation of sulfur atoms in their ground (\mbox{$^3$P}) and lowest excited (\mbox{$^1$D}) states respectively.

astro-ph.IM↗
arXiv2022

Electron-induced excitation, recombination and dissociation of molecular ions initiating the formation of complex organic molecules

We review the study of dissociative recombination and ro-vibrational excitation of diatomic and small polyatomic molecular ions initiating complex organic molecules formation. In particular, we show how Multichannel Quantum Defect Theory (MQDT) and R-matrix methods are used to compute cross sections and rate coefficients for cations in well defined ro-vibrational levels of the ground electronic state, from sub-meV up to few eV collision energies. The most recent MQDT results are compared with either other theoretical data, or with measured data obtained in storage-ring experiments.

physics.chem-ph↗
arXiv2017

Low-energy collisions between electrons and BeH$^+$: cross sections and rate coefficients for all the vibrational states of the ion

We provide cross sections and Maxwell rate coefficients for reactive collisions of slow electrons with BeH$^+$ ions on all the eighteen vibrational levels ($X{^{1}Σ^{+}},v_{i}^{+}=0,1,2,\dots,17$) using a Multichannel Quantum Defect Theory (MQDT) - type approach. These data on dissociative recombination, vibrational excitation and vibrational de-excitation are relevant for magnetic confinement fusion edge plasma modelling and spectroscopy, in devices with beryllium based main chamber materials, such as the International Thermonuclear Experimental Reactor (ITER) and the Joint European Torus (JET). Our results are presented in graphical form and as fitted analytical functions, the parameters of which are organized in tables.

physics.plasm-ph↗
arXiv2006

Ionization of hydrogen atoms by electron impact at 1eV, 0.5eV and 0.3eV above threshold

We present here triple differential cross sections for ionization of hydrogen atoms by electron impact at 1eV, 0.5eV and 0.3eV energy above threshold, calculated in the hyperspherical partial wave theory. The results are in very good agreement with the available semiclassical results of Deb and Crothers \cite{DC02} for these energies. With this, we are able to demonstrate that the hyperspherical partial wave theory yields good cross sections from 30 eV \cite{DPC03} down to near threshold for equal energy sharing kinematics.

physics.atom-ph↗
arXiv2003

Equal energy sharing double photo ionization of the Helium atom at 20eV and 40eV above threshold

In this article we present triple differential cross sections for equal energy sharing kinematics for double photoionization of the helium atom at 20 and 40eV above threshold in the framework of the hyperspherical partial wave theory. This supplements our earlier work \cite{DCP03} in which we were successful in showing fully, gauge independence of the results in our formalism. Also in this work we treat cases in which the Stokes parameter S$_1 < 1$ so that partial polarization of the photon source is also taken into account. Agreement in shape with the Convergent Close Coupling \cite{BK03,HB98} calculation and the experiments appears to be excellent.

physics.atom-ph↗
arXiv2003

Hyperspherical partial wave calculation for double photoionization of the helium atom at 20 eV excess energy

Hyperspherical partial wave approach has been applied here in the study of double photoionization of the helium atom for equal energy sharing geometry at 20 eV excess energy. Calculations have been done both in length and velocity gauges and are found to agree with each other, with the CCC results and with experiments and exhibit some advantages of the corresponding three particle wave function over other wave functions in use.

physics.atom-ph↗
arXiv2003

Hyperspherical partial wave theory applied to electron hydrogen-atom ionization calculation for equal energy sharing kinematics

Hyperspherical partial wave theory has been applied here in a new way in the calculation of the triple differential cross sections for the ionization of hydrogen atoms by electron impact at low energies for various equal-energy-sharing kinematic conditions. The agreement of the cross section results with the recent absolute measurements of Röder \textit {et al} [51] and with the latest theoretical results of the ECS and CCC calculations [29] for different kinematic conditions at 17.6 eV is very encouraging. The other calculated results, for relatively higher energies, are also generally satisfactory, particularly for large $Θ_{ab}$ geometries. In view of the present results, together with the fact that it is capable of describing unequal-energy-sharing kinematics [35], it may be said that the hyperspherical partial wave theory is quite appropriate for the description of ionization events of electron-hydrogen type systems. It is also clear that the present approach in the implementation of the hyperspherical partial wave theory is very appropriate.

physics.atom-ph↗