Optimal designing of polychromatic field for maximum dissociation of LiH molecule

Sen, Shrabani; Talukder, Srijeeta; Chaudhury, Pinaki

doi:10.1007/s12648-013-0307-3

Cited by 8 publications

(11 citation statements)

References 47 publications

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“…One of the common ways to get selective control is by the use of electromagnetic radiation. Phenomena like selective bond dissociation, dynamical localization, and photodetachment can be achieved by driving the system with optimally designed electromagnetic field. The area of this research is commonly known as optimal control theory where the electromagnetic field parameters are being optimized in order to drive a chemical event in a desired channel.…”

Section: Introductionmentioning

confidence: 99%

“…Phenomena like selective bond dissociation, dynamical localization, and photodetachment can be achieved by driving the system with optimally designed electromagnetic field. The area of this research is commonly known as optimal control theory where the electromagnetic field parameters are being optimized in order to drive a chemical event in a desired channel. It is often seen that a monochromatic field is inadequate in driving the system toward its ultimate goal but using a polychromatic field with properly chosen field parameters one can obtain the desired objective .…”

Section: Introductionmentioning

confidence: 99%

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Controlling the isomerization dynamics of iodide acetonitrile dimer complex by optimally designed electromagnetic field: A wave packet based approach

Naskar

Talukder

Ghosh

2019

Int J of Quantum Chemistry

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Both symmetric and asymmetric forms of the iodide acetonitrile dimer complex are known to exist with a higher stability shown by the symmetric isomer. Dynamics of this isomerization has been investigated on reduced dimensional surface in absence/presence of external electromagnetic field using Gaussian wave packet as the starting wave function. When the symmetric isomer has been taken as the initial structure, isomerization does not takes place without the external field due to high energy barrier, whereas with the asymmetric isomer as the starting one, isomerization takes place spontaneously with an equal population of both isomers. Our target in this study has been to get a dominant population of asymmetric isomer which is not possible without the application of electromagnetic field. However, it has also been seen that a simple monochromatic field cannot achieve this goal. Only by application of optimally designed polychromatic field the dominating population of asymmetric isomer can be obtained.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Controlling the isomerization dynamics of iodide acetonitrile dimer complex by optimally designed electromagnetic field: A wave packet based approach

Naskar

Talukder

Ghosh

2019

Int J of Quantum Chemistry

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“…For multiple‐minima problems, there are no in‐built strategies in these methods which can surmount barriers separating critical points. However, methods endowed with stochasticity do not suffer from such limitations . The exploration of the PES is essentially random and not dictated by quick descent of gradient as the only guiding force.…”

Section: Introductionmentioning

confidence: 99%

Predicting stability limits for pure and doped dicationic noble gas clusters undergoing coulomb explosion: A parallel tempering based study

Ghorai

Chaudhury

2017

J Comput Chem

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We have used a replica exchange Monte-Carlo procedure, popularly known as Parallel Tempering, to study the problem of Coulomb explosion in homogeneous Ar and Xe dicationic clusters as well as mixed Ar-Xe dicationic clusters of varying sizes with different degrees of relative composition. All the clusters studied have two units of positive charges. The simulations reveal that in all the cases there is a cutoff size below which the clusters fragment. It is seen that for the case of pure Ar, the value is around 95 while that for Xe it is 55. For the mixed clusters with increasing Xe content, the cutoff limit for suppression of Coulomb explosion gradually decreases from 95 for a pure Ar to 55 for a pure Xe cluster. The hallmark of this study is this smooth progression. All the clusters are simulated using the reliable potential energy surface developed by Gay and Berne (Gay and Berne, Phys. Rev. Lett. 1982, 49, 194). For the hetero clusters, we have also discussed two different ways of charge distribution, that is one in which both positive charges are on two Xe atoms and the other where the two charges are at a Xe atom and at an Ar atom. The fragmentation patterns observed by us are such that single ionic ejections are the favored dissociating pattern. © 2017 Wiley Periodicals, Inc.

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“…Once the EPES is set-up, a stochastic optimizer will be involved, which in our study will be the Simulated Annealing (SA) method [36][37][38][39][40][41][42][43][44] . SA has been used widely in problems of structure as well as dynamics and has indeed established itself as a powerful tool in solving tough optimizational problems [42][43][44] . As in physical annealing a temperature like quantity is present which helps the method to control the thermal fluctuation during the search on a rugged EPES and surmount barriers separating minima during its journey to the global.…”

Section: Introductionmentioning

confidence: 99%

An investigation on the structure, spectroscopy and thermodynamic aspects of Br₂⁽⁻⁾(H₂O)_n clusters using a conjunction of stochastic and quantum chemical methods

Naskar

Chaudhury

2016

Phys. Chem. Chem. Phys.

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In this work we obtained global as well as local structures of Br2((-))(H2O)n clusters for n = 2 to 6 followed by the study of IR-spectral features and thermochemistry for the structures. The way adopted by us to obtain structures is not the conventional one used in most cases. Here we at first generated excellent quality pre-optimized structures by exploring the suitable empirical potential energy surface using stochastic optimizer simulated annealing. These structures are then further refined using quantum chemical calculations to obtain the final structures, and spectral and thermodynamic features. We clearly showed that our approach results in very quick and better convergence which reduces the computational cost and obviously using the strategy we are able to get one [i.e. global] or more than one [i.e. global and local(s)] energetically lower structures than those which are already reported for a given cluster size. Moreover, IR-spectral results and the evolutionary trends in interaction energy, solvation energy and vertical detachment energy for global structures of each size have also been presented to establish the utility of the procedure employed.

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Optimal designing of polychromatic field for maximum dissociation of LiH molecule

Cited by 8 publications

References 47 publications

Controlling the isomerization dynamics of iodide acetonitrile dimer complex by optimally designed electromagnetic field: A wave packet based approach

Controlling the isomerization dynamics of iodide acetonitrile dimer complex by optimally designed electromagnetic field: A wave packet based approach

Predicting stability limits for pure and doped dicationic noble gas clusters undergoing coulomb explosion: A parallel tempering based study

An investigation on the structure, spectroscopy and thermodynamic aspects of Br₂⁽⁻⁾(H₂O)_n clusters using a conjunction of stochastic and quantum chemical methods

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Optimal designing of polychromatic field for maximum dissociation of LiH molecule

Cited by 8 publications

References 47 publications

Controlling the isomerization dynamics of iodide acetonitrile dimer complex by optimally designed electromagnetic field: A wave packet based approach

Controlling the isomerization dynamics of iodide acetonitrile dimer complex by optimally designed electromagnetic field: A wave packet based approach

Predicting stability limits for pure and doped dicationic noble gas clusters undergoing coulomb explosion: A parallel tempering based study

An investigation on the structure, spectroscopy and thermodynamic aspects of Br2(−)(H2O)n clusters using a conjunction of stochastic and quantum chemical methods

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An investigation on the structure, spectroscopy and thermodynamic aspects of Br₂⁽⁻⁾(H₂O)_n clusters using a conjunction of stochastic and quantum chemical methods