Comparison of simplified sum-over-state expressions to calculate resonance Raman intensities including Franck-Condon and Herzberg-Teller effects

Julien Guthmuller

doi:10.1063/1.4941449

Comparison of simplified sum-over-state expressions to calculate resonance Raman intensities including Franck-Condon and Herzberg-Teller effects

Abstrakt

Sum-over-state (SOS) expressions to simulate absorption spectroscopy and resonance Raman (RR) scattering including Franck-Condon (FC) and Herzberg-Teller (HT) effects are described. Starting from the general SOS method, several simplified SOS formulae are derived. In particular, within the so-called independent mode displaced harmonic oscillator model, it is shown that including the vibronic structure in the absorption and RR spectra only requires the calculation of FC overlap integrals of the type ⟨θ g0 |θ ev ⟩ θg0|θev , where g, e, and v stand for the electronic ground state, excited state, and vibrational quantum number, respectively. Additionally, an approximation of the latter approach is introduced, referred as the simplified Φe method, in which the FC factors are neglected. This method is advantageous from the computational point of view and it is demonstrated that it reproduces the main characteristics of the more involved approaches. The merits and drawbacks of the different methods are discussed by applying them to the prototypical compound of Rhodamine 6G. Overall, this work intends to unravel and clarify some differences in the SOS theories of RR scattering.

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Julien Guthmuller prof. dr hab.

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Wersja publikacji: Accepted albo Published Version
DOI:: Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1063/1.4941449
Licencja: Copyright (2016 AIP Publishing)

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Kategoria:: Publikacja w czasopiśmie
Typ:: artykuł w czasopiśmie wyróżnionym w JCR
Opublikowano w:: JOURNAL OF CHEMICAL PHYSICS nr 144, wydanie 6, strony 1 - 13,
ISSN: 0021-9606
Język:: polski
Rok wydania:: 2016
Opis bibliograficzny:: Guthmuller J.: Comparison of simplified sum-over-state expressions to calculate resonance Raman intensities including Franck-Condon and Herzberg-Teller effects// JOURNAL OF CHEMICAL PHYSICS. -Vol. 144, iss. 6 (2016), s.1-13
DOI:: Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1063/1.4941449
Weryfikacja:: Politechnika Gdańska