Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities

Julien Guthmuller

doi:10.1063/5.0057731

Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities

Abstract

The sum-over-state expressions are derived to calculate the second-order Herzberg–Teller (HT) effects in absorption and resonance Raman spectroscopies. These effects depend on the second derivatives of the transition dipole moment with respect to the vibrational coordinates. The method is applied to the molecule of 1,3-butadiene using density functional theory calculations. It is found that the second-order HT effects are significant for both absorption and resonance Raman intensities, and that the calculated spectra are in good agreement with the experimental data. The second-order HT effects originate from diagonal elements of the second derivatives matrix, whereas non-diagonal elements have a negligible impact on the intensities of 1,3-butadiene.

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Julien Guthmuller prof. dr hab.

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Publication version: Accepted or Published Version
DOI:: Digital Object Identifier (open in new tab) 10.1063/5.0057731
License: Copyright (2021 AIP Publishing)

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Category:: Articles
Type:: artykuły w czasopismach
Published in:: JOURNAL OF CHEMICAL PHYSICS no. 155,
ISSN: 0021-9606
Language:: English
Publication year:: 2021
Bibliographic description:: Guthmuller J.: Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities// JOURNAL OF CHEMICAL PHYSICS -,iss. 8 (2021), s.084107-
DOI:: Digital Object Identifier (open in new tab) 10.1063/5.0057731
Verified by:: Gdańsk University of Technology