Calculating rate constants for intersystem crossing and internal conversion in the Franck-Condon and Herzberg-Teller approximations

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http://hdl.handle.net/10138/318127

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Valiev , R R , Cherepanov , V N , Nasibullin , R T , Sundholm , D & Kurten , T 2019 , ' Calculating rate constants for intersystem crossing and internal conversion in the Franck-Condon and Herzberg-Teller approximations ' , Physical Chemistry Chemical Physics , vol. 21 , no. 34 , pp. 18495-18500 . https://doi.org/10.1039/c9cp03183a

Title: Calculating rate constants for intersystem crossing and internal conversion in the Franck-Condon and Herzberg-Teller approximations
Author: Valiev, Rashid R.; Cherepanov, Victor N.; Nasibullin, Rinat T.; Sundholm, Dage; Kurten, Theo
Contributor: University of Helsinki, Institute for Atmospheric and Earth System Research (INAR)
University of Helsinki, Department of Chemistry
University of Helsinki, Institute for Atmospheric and Earth System Research (INAR)
Date: 2019-09-14
Language: eng
Number of pages: 6
Belongs to series: Physical Chemistry Chemical Physics
ISSN: 1463-9076
URI: http://hdl.handle.net/10138/318127
Abstract: Effective and fast algorithms for calculating rate constants for internal conversion (IC) and intersystem crossing (ISC) in the Franck-Condon and Herzberg-Teller approximations have been developed and implemented. The methods have been employed for calculating IC and ISC rate constants for the pyrromethene-567 dye (PM567), hetero[8]circulene (4B) and free-base porphyrin (H2P). The fluorescence quantum yields obtained by comparing calculated rate constants for the radiative and non-radiative processes are in good agreement with experimental data.
Subject: PHOTOPHYSICAL PROPERTIES
116 Chemical sciences
114 Physical sciences
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