Yevgen Syetov. Calculation of vibronic spectrum of a molecule undergoing excited state intramolecular proton transfer by the time-dependent method


Natural Sciences / Physics / Optics

Submitted on: Apr 02, 2021, 04:04:35

Description: Absorption spectrum of an isolated molecule of 2-(2'-hydroxyphenyl)benzoxazole is calculated by the time-dependent path integral approach. 2-(2'-hydroxyphenyl)benzoxazole is a compound that undergoes the excited state intramolecular proton transfer. Despite the potential energy surface in the first excited state demonstrates shallow minimum for the enol structure of the molecule the calculations in harmonic approximation predicts well the frequencies of the maxima observed in the solution at room temperature. At the same time the relative intensities of the maxima are reproduced rather semi-quantitative. The Duschinsky rotation takes place for a large number of normal vibrations.

The Library of Congress (USA) reference page : http://lccn.loc.gov/cn2013300046.

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Syetov2021.pdf



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