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Abstract <p>Laser driven S–<InlineEquation ID="IEq3"> <EquationSource Format="TEX">\(\text{CH}_3\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mtext>CH</mtext> <mn>3</mn> </msub> </math></EquationSource> </InlineEquation> photodissociation dynamics of thioanisole is investigated by a time-dependent wave packet method within the mathematical framework of optimal control theory. The required potential energy surfaces are calculated <i>ab initio</i> and analytically represented. The parameters of the optimal laser pulse are calculated by the genetic algorithm. From the dynamical results it is clear that the light-induced conical intersections that are developed due to laser-molecule interactions drives the photodissociation dynamics to the asymptotic channels in the considered theoretical model. In this article, one-dimensional potential energy curves for three low lying electronic states are considered to describe the S–<InlineEquation ID="IEq4"> <EquationSource Format="TEX">\(\text{CH}_3\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mtext>CH</mtext> <mn>3</mn> </msub> </math></EquationSource> </InlineEquation> dissociation of thioanisole molecule which is a prototype work to revisit the theoretical calculation of life-time of <InlineEquation ID="IEq5"> <EquationSource Format="TEX">\(\pi \pi\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi>π</mi> <mi>π</mi> </mrow> </math></EquationSource> </InlineEquation>* state using a 17-mode Hamiltonian.</p> Graphical abstract <p></p>

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Laser driven S–\(\text{CH}_{3}\) photodissociation dynamics of thioanisole on a new potential energy surface

  • 期刊论文

  • 发表日期：

    2025年12月13日

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  • Mohammed Alamgir,
  • Mamilwar Rani,
  • Susanta Mahapatra

摘要

Abstract

Laser driven S– \(\text{CH}_3\) CH 3 photodissociation dynamics of thioanisole is investigated by a time-dependent wave packet method within the mathematical framework of optimal control theory. The required potential energy surfaces are calculated ab initio and analytically represented. The parameters of the optimal laser pulse are calculated by the genetic algorithm. From the dynamical results it is clear that the light-induced conical intersections that are developed due to laser-molecule interactions drives the photodissociation dynamics to the asymptotic channels in the considered theoretical model. In this article, one-dimensional potential energy curves for three low lying electronic states are considered to describe the S– \(\text{CH}_3\) CH 3 dissociation of thioanisole molecule which is a prototype work to revisit the theoretical calculation of life-time of \(\pi \pi\) π π * state using a 17-mode Hamiltonian.

Graphical abstract