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Light Control using Organometallic Chromophores
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
2006 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

The interaction between light and organometallic chromophores has been investigated theoretically in a strive for fast optical filters. The main emphasis is on two-photon absorption and excited state absorption as illustrated in the Jablonski diagram. We stress the need for relativistic calculations and have developed methods to address this issue. Furthermore, we present how quantum chemical calculations can be combined with Maxwell's equations in order to simulate propagation of laser pulses through a materials doped with chromophores with high two-photon absorption cross sections. Finally, we also discuss how fast agile filters using spin-transition materials can be modeled in order to accomplish theoretical material design.

Place, publisher, year, edition, pages
Institutionen för fysik, kemi och biologi , 2006. , 108 p.
Series
Linköping Studies in Science and Technology. Thesis, ISSN 0280-7971 ; 1274
Keyword [en]
organometallic chromophores, two-photon absorption, excited state absorption, excited state dipole moment, four-component formalism, clamping levels, spin-transition
National Category
Other Physics Topics
Identifiers
URN: urn:nbn:se:liu:diva-17232ISBN: 91-85643-77-7 (print)OAI: oai:DiVA.org:liu-17232DiVA: diva2:207643
Presentation
(English)
Opponent
Supervisors
Note

Report code: LIU-TEK-LIC-2006:55. On the day of the defence date the status on article III was Manuscript, article IV was Accepted and article V was Submitted.

Available from: 2009-03-12 Created: 2009-03-12 Last updated: 2013-10-24Bibliographically approved
List of papers
1. Two-photon absorption in the relativistic four-component Hartree-Fock approximation
Open this publication in new window or tab >>Two-photon absorption in the relativistic four-component Hartree-Fock approximation
2005 (English)In: The Journal of Chemical Physics, ISSN 0021-9606, Vol. 122, no 11, 114106- p.Article in journal (Refereed) Published
Abstract [en]

A first implementation of the single residue of the quadratic response function in the four-component Hartree–Fock approximation is presented. The implementation is based on a Kramers paired molecular orbital basis and takes full advantage of time and spatial symmetry reductions in a quaternion formulation—in analogy with the previous work on the quadratic response function [J. Chem. Phys. 121, 6145 (2004)]. Sample calculations are given in terms of the monochromatic and coherent two-photon absorption cross sections in the noble gases. The relativistic two-photon selection rule J={0,±2} allows for nonrelativistically spin-forbidden transitions, and, even in neon, strong two-photon absorption is shown to occur for the X  1S02  3P2 transition. It is argued that relevant comparisons between nonrelativistic and relativistic calculations must be performed at the level of integrated absorption cross sections.

Keyword
two-photon processes, absorption, HF calculations, neon
National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-13998 (URN)10.1063/1.1869469 (DOI)
Available from: 2006-10-05 Created: 2006-10-05
2. On the evaluation of quadratic response functions at the four-component Hartree-Fock level: Nonlinear polarization and two-photon absorption in bromo- and iodobenzen
Open this publication in new window or tab >>On the evaluation of quadratic response functions at the four-component Hartree-Fock level: Nonlinear polarization and two-photon absorption in bromo- and iodobenzen
2006 (English)In: The Journal of Chemical Physics, ISSN 0021-9606, Vol. 124, no 21, 214311- p.Article in journal (Refereed) Published
Abstract [en]

The nonlinear polarization and two-photon absorption parameters have been determined for dibromo- and di-iodobenzene in their meta- and ortho-conformations and with relativistic effects accounted for to a varying degree. By exclusion of small component integrals in the calculations of the first-order hyperpolarizability, results within 1% of fully relativistic four-component Hartree-Fock values are obtained at a cost of 8.7 times the corresponding nonrelativistic calculations. It is shown that the nonlinear absorption in bromobenzene (and even more so in iodobenzene) is broad banded due to spin-orbit interactions among the excited states, and nonrelativistic and scalar relativistic calculations are not to be used in this case.

Keyword
organic compounds, HF calculations, two-photon processes, relativistic corrections, polarisability, spin-orbit interactions, excited states
National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-13999 (URN)10.1063/1.2204604 (DOI)
Available from: 2006-10-05 Created: 2006-10-05 Last updated: 2009-05-18
3. First order excited state properties in the four-component Hartree-Fock approximation; the excited state electric dipole moments in CsAg and CsAu
Open this publication in new window or tab >>First order excited state properties in the four-component Hartree-Fock approximation; the excited state electric dipole moments in CsAg and CsAu
2007 (English)In: The Journal of Chemical Physics, ISSN 0021-9606, Vol. 126, no 6, 064313- p.Article in journal (Refereed) Published
Abstract [en]

An implementation of the second-order residue of the quadratic response function is presented in the four-component Hartree-Fock approximation, and the calculation of first-order properties of electronically excited states can thereby be achieved. Results are presented for the excited state electric dipole moments of the valence excited states in CsAg and CsAu. For CsAg, and even more so for CsAu, nonscalar relativistic effects on this property may be substantial, e.g., at the four-component level of theory, the excited-to-ground state dipole moment difference µ ranges from 1.994  to  4.110  a.u. for the six components of the 1  3 state in CsAg, whereas, at the scalar relativistic level of theory, the common value of µ is 2.494  a.u.

National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-12940 (URN)10.1063/1.2436877 (DOI)
Available from: 2008-03-05 Created: 2008-03-05 Last updated: 2009-05-15
4. Theoretical Simulations of Clamping Levels in Optical Power Limiting
Open this publication in new window or tab >>Theoretical Simulations of Clamping Levels in Optical Power Limiting
2006 (English)In: Journal of Physical Chemistry B, ISSN 1520-5215, Vol. 110, no 42, 20912-20916 p.Article in journal (Refereed) Published
Abstract [en]

Multiphysics modeling, combining quantum mechanical and classical wave mechanical theories, of clamping levels has been performed for a platinum(II) organic compound in a sol−gel glass matrix. A clamping level of 2.5 μJ is found for a pulse duration of 10 ns. The excited-state absorption in the triplet manifold is shown to be crucial for clamping to occur.

National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-14001 (URN)10.1021/jp064167b (DOI)
Available from: 2006-10-05 Created: 2006-10-05
5. Theoretical design of optical switches using the spin transition phenomenon
Open this publication in new window or tab >>Theoretical design of optical switches using the spin transition phenomenon
2006 (English)In: Computing Letters, ISSN 1574-0404, Vol. 2, no 4, 237-249 p.Article in journal (Refereed) Published
Abstract [en]

The spin characteristics of octahedrically coordinated Fe(II) compounds are determined from first-principles quantum chemical calculations. Four novel Fe(II) spin transition materials are suggested for use in optical switching applications.

Keyword
SPIN TRANSITION; OPTICAL SWITCHING; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY
National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-14002 (URN)10.1163/157404006779194150 (DOI)
Available from: 2006-10-05 Created: 2006-10-05

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Henriksson, Johan

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