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First-order excited state properties in the four-component Hartree-Fock approximation: The excited state electric dipole moments in CsAg and CsAu
Linköping University, Sweden.ORCID iD: 0000-0002-1191-4954
2007 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 126, no 6, 064313Article 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 Δμ ranges from 1.994 to 4.110 a.u. for the six components of the 1 Π3 state in CsAg, whereas, at the scalar relativistic level of theory, the common value of Δμ is 2.494 a.u.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2007. Vol. 126, no 6, 064313
Keyword [en]
Cesium compounds, Electric excitation, Electric properties, Ground state, Molecular dynamics, Electric dipole moments, Hartree-Fock approximation, Response function, Approximation theory
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198777DOI: 10.1063/1.2436877ISI: 000244250200017PubMedID: 17313221ScopusID: 2-s2.0-33847076211OAI: oai:DiVA.org:kth-198777DiVA: diva2:1059026
Note

QC 20161222

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

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