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Evaluation of low-scaling methods for calculation of phosphorescence parameters
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
Linköpings Universitet.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1763-9383
2006 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 124, no 11Article in journal (Refereed) Published
Abstract [en]

In order to find a methodology that is a compromise between favorable computational scaling and tolerable errors, a series of nonrelativistic approaches for the calculation of radiative phosphorescence lifetimes are benchmarked against fully relativistic four-component results. The study of the a (3)A(2)-X (1)A(1) transition intensity in the series of H2CX molecules, where X is a chalcogene atom, X={O,S,Se,Te}, indicates a general good agreement between fully relativistic four-component and nonrelativistic perturbation-theoretical calculations. Among the nonrelativistic approaches, the scaled-charge spin-orbit operator approach is recognized as to provide transition matrix elements that are in good agreement with those obtained with the more elaborate Breit-Pauli and atomic mean field spin-orbit operators. This finding supports phosphorescence calculations using the available linear scaling technology for large complexes and, together with effective-core potentials, large complexes including heavy elements.

Place, publisher, year, edition, pages
2006. Vol. 124, no 11
Keyword [en]
molecular electric properties, level-correlated calculations, polarized basis-sets, effective nuclear charges, spin-orbit calculations, zero-field splittings, rotational analysis, mean-field, absorption-spectrum, triplet-state
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-15536DOI: 10.1063/1.2179432ISI: 000236160000007ScopusID: 2-s2.0-34547648315OAI: diva2:333577
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2010-12-03Bibliographically approved
In thesis
1. Electronic characterization of molecules with application to organic light emitting diodes
Open this publication in new window or tab >>Electronic characterization of molecules with application to organic light emitting diodes
2007 (English)Licentiate thesis, comprehensive summary (Other scientific)
Abstract [en]

The presented thesis is devoted to the field of organic light emitting

diodes (OLEDs). Time-dependent Kohn-Sham density functional theory

(TDDFT) is applied in order to eludicate optical properties such as fluorescence and

phosphorescence for some of the most important materials. The accuracy of TDDFT

is evaluated with respect to the calculated absorption and emission spectra for

commonly used light emitting polymers. A continuation of this work is devoted to

Polyfluorene as this polymer has proven to be very promising. In this study the

chain length dependence of its singlet and triplet excited states is analyzed as well

as the excited state structures.

Understanding the phosphorescence mechanism of tris(2-phenylpyridine)Iridium is

of importance in order to interpret the high efficiency of OLEDs

containing these specimens. The mechanism is analyzed by calculating

the electric transition dipole moments by means of TDDFT using

quadratic response functions. As not only the optical properties are essential for

effective devices, electron transfer properties are addressed. The electron

transfer capability of the sulfur and nitrogen analogues of Oxadiazole

is evaluated through their internal reorganization energy.

Place, publisher, year, edition, pages
Stockholm: KTH, 2007. viii, 43 p.
OLED, DFT, Marcus theory, Response theory
National Category
Theoretical Chemistry
urn:nbn:se:kth:diva-4349 (URN)978-97-7178-623-4 (ISBN)
2007-04-20, FA32, Main Building, Roslagstullsbacken 21, Albanova, 13:00
QC 20101109Available from: 2007-05-04 Created: 2007-05-04 Last updated: 2010-12-03Bibliographically approved

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