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Simulations of vibronic profiles in two-photon absorption
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0003-0007-0394
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-1763-9383
2000 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 330, no 04-mar, 447-456 p.Article in journal (Refereed) Published
Abstract [en]

We propose and evaluate an approach for simulating vibronic profiles in two-photon absorption (TPA) of polyatomic molecules accounting for both Franck-Condon and Herzberg-Teller couplings. A linear coupling scheme is implemented in which the multi-dimensional vibronic coupling constants are obtained from ground state frequencies and normal coordinates and excited state energy gradients evaluated at the ground state equilibrium geometry. Applications on charge-transfer monomer and dimer molecules based on trans-polyene indicate the importance of vibrational TPA profiles in experimental predictions and comparisons.

Place, publisher, year, edition, pages
2000. Vol. 330, no 04-mar, 447-456 p.
Keyword [en]
2-photon absorption, charge-transfer, cross-sections, molecules, benzene, spectrum, mechanisms, oligomers, auger
Identifiers
URN: urn:nbn:se:kth:diva-20174ISI: 000165417900034OAI: oai:DiVA.org:kth-20174DiVA: diva2:338867
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Luo, YiÅgren, Hans

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