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Two-photon absorption in the relativistic four-component Hartree-Fock approximation
Linkoping University, Sweden.ORCID iD: 0000-0002-1191-4954
2005 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 122, no 11, 114106Article 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 ΔJ= {0,±2} allows for nonrelativistically spin-forbidden transitions, and, even in neon, strong two-photon absorption is shown to occur for the X S01 →2 P23 transition. It is argued that relevant comparisons between nonrelativistic and relativistic calculations must be performed at the level of integrated absorption cross sections.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2005. Vol. 122, no 11, 114106
Keyword [en]
Hartree-Fock (HF) approximation, Molecular orbitals, Quadratic response functions, Two-photon absorption (TPA), Absorption, Coherent light, Functions, Molecular dynamics, Molecules, Photons, Approximation theory
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-198792DOI: 10.1063/1.1869469ISI: 000228389900010PubMedID: 15836200ScopusID: 2-s2.0-18644376348OAI: diva2:1058933

QC 20170118

Available from: 2016-12-21 Created: 2016-12-21 Last updated: 2017-01-18Bibliographically approved

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