Controlling the isomerization dynamics of iodide acetonitrile dimer complex by optimally designed electromagnetic field: A wave packet based approach. Issue 14 (13th March 2019)

• Record Type: Journal Article
• Authors: Naskar, Pulak; Talukder, Srijeeta; Ghosh, Subhasree; Chaudhury, Pinaki
• Is Part Of: International journal of quantum chemistry. Volume 119:Issue 14(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2019-03-13
• Subjects: genetic algorithm -- iodide‐acetonitrile cluster -- optimally designed electromagnetic field -- quantum dynamics -- reaction path; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.25927
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract: 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. Abstract : Iodide acetonitrile dimer exists in two isomeric forms, namely symmetric and asymmetric. Quantum dynamical study of this isomerization has been investigated in this work. For this purpose genetic algorithm, a stochastic search technique has been used. Dominant population of asymmetric isomer, which is not possible under normal conditions or using monochromatic electromagnetic field, has also been obtained in this study using optimized polychromatic radiation.