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Spectroscopy of linear and circular polarized ligth with the exact semiclassical light–matter interaction
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Organic Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Organic Chemistry.ORCID iD: 0000-0002-0684-7689
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology, Stockholm, Sweden.
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2019 (English)In: Annual Reports in Computational Chemistry: Volume 15 / [ed] David A. Dixon, Elsevier, 2019, p. 39-76Chapter in book (Refereed)
Abstract [en]

We present the theory and the analytical and numerical solution for the calculation of the oscillator and rotatory strengths of molecular systems using a state-specific formalism. For a start, this is done in the context of the exact semiclassical light–matter interaction in association with electronic wave functions expanded in a Gaussian basis. The reader is guided through the standard approximations of the field, e.g., the use of commutators, truncation of Taylor expansions, and the implications of these are discussed in parallel. Expressions for the isotropically averaged values are derived, recovering the isotropic oscillator strength in terms of the transition electric-dipole moment, and the isotropic rotatory strength in terms of the transition electric-dipole and magnetic-dipole moments. This chapter gives a detailed description of the computation of the integrals over the plane wave in association with Gaussian one-particle basis sets. Finally, a brief description is given of how the computed oscillator and rotatory strengths are related to the quantities commonly used and discussed in experimental studies.

Place, publisher, year, edition, pages
Elsevier, 2019. p. 39-76
Series
Annual Reports in Computational Chemistry ; 15
National Category
Theoretical Chemistry
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URN: urn:nbn:se:uu:diva-398676DOI: 10.1016/bs.arcc.2019.08.004ISBN: 978-0-12-817119-6 (print)OAI: oai:DiVA.org:uu-398676DiVA, id: diva2:1376271
Available from: 2019-12-09 Created: 2019-12-09 Last updated: 2019-12-16Bibliographically approved

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Khamesian, MarjanFernández Galván, IgnacioDelcey, Mickael GLindh, Roland

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