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CASSCF calculations of triplet-state properties: Applications to benzene derivatives
KTH, Superseded Departments, Biotechnology.
KTH, Superseded Departments, Biotechnology.
KTH, Superseded Departments, Biotechnology.
KTH, Superseded Departments, Biotechnology.
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2003 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 101, no 13, 2103-2114 p.Article in journal (Refereed) Published
Abstract [en]

We illustrate the capability of the complete active space self-consistent field method by Roos and co-workers for calculations of triplet state properties. We report phosphorescence lifetimes, zero-field splitting parameters, and nuclear quadrupole coupling constants for the lowest triplet state of a variety of benzene derivatives.

Place, publisher, year, edition, pages
2003. Vol. 101, no 13, 2103-2114 p.
Keyword [en]
FIELD SPLITTING PARAMETERS, AB-INITIO CALCULATIONS, PHOSPHORESCENCE SPECTRA, PARA-DICHLOROBENZENE, RADIATIVE LIFETIMES, AROMATIC-AMINES, RESPONSE THEORY, ANILINE, SINGLET, TRANSITIONS
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-5083DOI: 10.1080/0026897031000109248ISI: 000184449300017OAI: oai:DiVA.org:kth-5083DiVA: diva2:7838
Note
QC 20100902Available from: 2005-04-28 Created: 2005-04-28 Last updated: 2017-12-05Bibliographically approved
In thesis
1. Charge-transfer excitations and phtophysical properties of molecular building blocks
Open this publication in new window or tab >>Charge-transfer excitations and phtophysical properties of molecular building blocks
2005 (English)Doctoral thesis, comprehensive summary (Other scientific)
Abstract [en]

This thesis reports a state-of-the-art theoretical study of photophysical properties of organic charge-transfer aromatic molecules. These molecules are building blocks of molecular functional materials used in modern photonics technology and play essential roles in chemistry and biology in general. A good understanding of these systems is thus important.

The theoretical results for permanent dipole moments of some substituted benzenes have been obtained using the coupled cluster singles and doubles (CCSD) method. The performance of density functional theory (DFT) for the geometry and electronic properties has been compared with that of traditional ab initio methods, such as Hartree-Fock, second-order Möller Plesset perturbation theory (MP2), CCSD and CCSD(T). Limitations of the DFT methods for charge transfer molecules have been demonstrated. The multi-configuration self-consistent field (MCSCF) method has been applied to understand properties of the triplet states of benzene derivatives by studying their phosphorescence with the inclusion of contributions from vibronic coupling. It has also been employed to calculate the photophysics of the thioxanthone molecule containing three benzene rings in combination with the CASPT2 method, resolving a long-standing problem concerning the possible stable conformations of the molecule.

With knowledge of the building blocks a series of porphyrin derivatives with exceptionally large two-photon absorption cross sections were designed, and proposed for use in bioimaging applications. The static and dynamic properties of a few zinc and platinum organometallic compounds, being possible candidates for optical limiting devices, have also investigated.

Place, publisher, year, edition, pages
Stockholm: KTH, 2005. 43 p.
Series
Theses in philosophy from the Royal Institute of Technology, ISSN 1654-627X
Keyword
Theoretical chemistry, Photophysical porperties, CCSD, CASSCF, Teoretisk kemi
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-184 (URN)91-7178-020-3 (ISBN)
Public defence
2005-05-12, FA32, Albanova centrum, 10:00
Opponent
Supervisors
Note
QC 20101011Available from: 2005-04-28 Created: 2005-04-28 Last updated: 2011-11-23Bibliographically approved

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Vahtras, OlavÅgren, Hans

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