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Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-3915-300X
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2015 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 36, no 15, 1124-1131 p.Article in journal (Refereed) Published
Abstract [en]

In this study, we predict vibronic two-photon absorption (TPA) spectra for 4-nitroaniline in vacuo. The simulations are performed using density functional theory and the approximate second-order coupled-cluster singles and doubles model CC2. Thereby we also demonstrate the possibility of simulations of vibronic TPA spectra with ab initio wavefunction methods that include electron correlation for medium-sized systems. A special focus is put on the geometric derivatives of the second-order transition moment and the dipole moment difference between the charge-transfer excited state and the ground state. The results of CC2 calculations bring new insight into the vibronic coupling mechanism in TPA spectra of 4-nitroniline and demonstrate that the mixed term is quite large and that it also exhibits a negative interference with the Franck-Condon contribution. CC2 method and several exchange-correlation functionals are used to predict vibronic two-photon absorption spectra of 4-nitroaniline.

Place, publisher, year, edition, pages
2015. Vol. 36, no 15, 1124-1131 p.
Keyword [en]
CC2 method, density functional theory, excited states, range-separated hybrid functionals, two-photon absorption, vibronic coupling, Calculations, Charge transfer, Ground state, Luminescence of organic solids, Numerical methods, Photons, Two photon processes, Charge-transfer excited state, Coupled-cluster singles and doubles, Exchange-correlation functionals, Hybrid functionals, Two photon absorption, Two-photon absorption spectrum
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-167708DOI: 10.1002/jcc.23903ISI: 000353988100003PubMedID: 25828457Scopus ID: 2-s2.0-84928527637OAI: oai:DiVA.org:kth-167708DiVA: diva2:815906
Funder
Swedish National Infrastructure for Computing (SNIC), SNIC 025/12-38
Note

QC 20150602

Available from: 2015-06-02 Created: 2015-05-22 Last updated: 2017-12-04Bibliographically approved

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Tian, GuangjunÅgren, Hans

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