Simulations of vibronic profiles in two-photon absorption
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
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.
2-photon absorption, charge-transfer, cross-sections, molecules, benzene, spectrum, mechanisms, oligomers, auger
IdentifiersURN: urn:nbn:se:kth:diva-20174ISI: 000165417900034OAI: oai:DiVA.org:kth-20174DiVA: diva2:338867
QC 201005252010-08-102010-08-10Bibliographically approved