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

Rashid R. Valiev, Victor N. Cherepanov, Rinat T. Nasibullin, Dage Sundholm, Theo Kurten

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)18495-18500
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume21
Issue number34
DOIs
Publication statusPublished - 2019

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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