Igor P. Ermolenko, Tatyana V. Mikhaylova, Tatyana A. Mikhaylova Fully analytical solution for the first spectral moment of a fluorophore in solution

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https://doi.org/10.15688/mpcm.jvolsu.2024.4.5

Igor P. Ermolenko
Candidate of Sciences (Physics and Mathematics), Assistant, Department of Theoretical Physics and Wave Processes,
Volgograd State University
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https://orcid.org/0000-0001-9085-7005
Prosp. Universitetsky, 100, 400062 Volgograd, Russian Federation

Tatyana V. Mikhaylova
Candidate of Sciences (Physics and Mathematics), Senior Lecturer, Department of Theoretical Physics and Wave Processes,
Volgograd State University
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https://orcid.org/0000-0002-9135-0262
Prosp. Universitetsky, 100, 400062 Volgograd, Russian Federation

Tatyana A. Mikhaylova
Doctor of Sciences (Physics and Mathematics), Head of the Department of Theoretical Physics and Wave Processes,
Volgograd State University
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https://orcid.org/0000-0002-9123-0391
Prosp. Universitetsky, 100, 400062 Volgograd, Russian Federation

Abstract. One of the common methods for assessing the solvation dynamics of a fluorescent system in a polar medium is the analysis of the first spectral moment behavior. So there is a need to build a model that takes into account important physical processes and at the same time is not demanding in terms of calculations. In this paper, an approach is proposed that considers the parameters of the exciting laser pulse and intramolecular vibrational relaxation for constructing the solvation dynamics. A method for building an analytical solution for the dynamics of the first spectral moment is presented. This model is free of numerical methods using, and it is a simple construction built by basics functions and an additional error function. The influence of all key parameters on the system relaxation is illustrated. It is shown that delocalization in time of the pump pulse suppresses the oscillatory behavior of the first moment and hides information about the damped intramolecular mode. The similar effect is also observed with the diffusion and inertial processes contribution insreasion to the reorganization energy at early stages of relaxation. The presented model can be generalized to take into account quantum transitions between vibrational sublevels of high- frequency intramolecular vibrations.

Key words: solvation dynamics, first spectral moment, carrier frequency, solvent modes, relaxation of intramolecular vibrations.

Fully analytical solution for the first spectral moment of a fluorophore in solution by Igor P. Ermolenko, Tatyana V. Mikhaylova, Tatyana A. Mikhaylova  is licensed under a Creative Commons Attribution 4.0 International License.

Citation in English: Mathematical Physics and Computer Simulation. Vol. 27 No. 4 2024, pp. 56-77

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