Change search
ReferencesLink to record
Permanent link

Direct link
Density functional response theory calculations of three-photon absorption
KTH, Superseded Departments, Biotechnology.
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0003-0007-0394
Show others and affiliations
2004 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 121, no 19, 9239-9246 p.Article in journal (Refereed) Published
Abstract [en]

Three-photon absorption probabilities delta(3PA) have been calculated through application of a recently derived method for cubic response functions within density functional theory (DFT). Calculations are compared with Hartree-Fock (HF) and with a coupled cluster hierarchy of models in a benchmarking procedure. Except for cases having intermediate states near resonance, density functional theory is demonstrated to be in sufficient agreement with the highly correlated methods in order to qualify for predictions of delta(3PA). For the larger systems addressed, a set of acceptor A and donor D substituted pi-conjugated systems formed by trans-stilbene and dithienothiophene (DTT), we find noticeable differences in the magnitude of delta(3PA) between HF and DFT, although similar trends are followed. It is shown that the dipolar structures, TS-AD and DTT-AD, have substantially larger delta(3PA) than other types of modifications which is in accordance with observations for two-photon absorption. This is the first application of density functional theory to three-photon absorption beyond the use of few-state models.

Place, publisher, year, edition, pages
2004. Vol. 121, no 19, 9239-9246 p.
Keyword [en]
excited-state absorption, coupled-cluster singles, 2-photon absorption, cross-sections, multibranched structures, excitation-energies, organic-molecules, charge-transfer, basis-sets, chromophores
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-23860DOI: 10.1063/1.1804175ISI: 000224895000005ScopusID: 2-s2.0-10844277105OAI: diva2:342559
QC 20100525 QC 20110916Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2011-09-16Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Jansik, BranislavLuo, YiÅgren, Hans
By organisation
In the same journal
Journal of Chemical Physics
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 19 hits
ReferencesLink to record
Permanent link

Direct link