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Applications of response theory with relaxation
Linköping University, Sweden.ORCID iD: 0000-0002-1191-4954
2007 (English)In: AIP Conference Proceedings, 2007, no 1, 176-206 p.Conference paper (Refereed)
Abstract [en]

Based on the Ehrenfest theorem, an equation-of-motion that takes relaxation into account has been presented in wave function theory, and the resulting response functions are non-divergent in the off-resonant as well as the resonant regions of the spectrum. The derivation of the linear and first-order nonlinear response fimctions includes exact state theory as well as single determinant approximate state theory thereby including time-dependent Hartree-Fock and Kohn-Sham theories. The response functions in this theory are complex and the methodology is coined the complex polarization propagator technique. The real and imaginary parts of the response functions may correspond to different physical observables. The present work includes applications that involve electric- and magnetic-dipole molecular properties in the visible, ultra-violet, and X-ray regions of the frequency spectrum. The real and imaginary parts of the electric-dipole polarizability and the mixed electricdipole- magnetic-dipole polarizability are determined for S-methyl oxirane in order to calculate the polarizability, linear absorption cross section, optical rotatory dispersion, and electronic circular dichroism. The linear absorption cross section is determined in the ultra-violet region and at the carbon AT-edge. The polarizability with an imaginary frequency argument is determined for formaldehyde, acetaldehyde, acetone, and methyl oxirane and the related C 6 dispersion interaction coefficients are determined from the Casimir-Polder integral. As a single application of the nonlinear response function, the two-photon resonant enhanced second-harmonic generation response is determined for a "two-dimensional" π-conjugated system.

Place, publisher, year, edition, pages
2007. no 1, 176-206 p.
Keyword [en]
Dispersion forces, Optical activity, Polarization propagator, Relaxation, Response theory, Second-harmonic generation, X-ray absorption
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-198770DOI: 10.1063/1.2827002ScopusID: 2-s2.0-65949088998ISBN: 9780735404779OAI: diva2:1059034
5th International Conference on Computational Methods in Science and Engineering, ICCMSE 2007, 25 September 2007 through 30 September 2007, Corfu

QC 20161222

Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2016-12-22Bibliographically approved

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Norman, Patrick
Theoretical Chemistry

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