Abstract
A system of equations for the matrix elements of the density operator of a seven-level model molecule interacting with a light pulse was solved numerically to determine the time dependences of the populations of molecule states at various radiation pulse parameters and parameters characterizing radiative and nonradiative spontaneous molecule transitions and reversible transitions between some of its states. The results were used to characterize the photoisomerization of molecules between states with different positions of the proton of the intramolecular H-bond (the keto and enol forms). Examples of oscillating molecular state population modulation in isomer-isomer tunnel proton shifts are given. Changes in the development of photoionization in time as molecular parameters and radiation pulse width and intensity changed were considered. An analysis of the results obtained is an example of the use of mathematical simulation of intramolecular dynamics for increasing the effectiveness of using spectral-time data in the determination of the mechanism of proton phototransfer in molecules with intramolecular H-bonds
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Original Russian Text © V.A. Morozov, 2009, published in Khimicheskaya Fizika, 2009, Vol. 28, No. 9, pp. 18–25.
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Morozov, V.A. A mathematical simulation of intramolecular proton phototransfer. Russ. J. Phys. Chem. B 3, 699–706 (2009). https://doi.org/10.1134/S1990793109050029
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DOI: https://doi.org/10.1134/S1990793109050029