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Title: Spin-orbit relativistic calculations of the core excitation spectra of SO{sub 2}

Abstract

The time dependent density functional theory approach within the two-component zero-order relativistic approximation has been applied to the calculation of the core excitation spectra of SO{sub 2} molecule. The results obtained reproduce correctly the high resolution experimental spectra and allow the assignment of the spectral features both of the valence and Rydberg regions in the S 1s and O 1s spectra. For the S 2p threshold a correct description of the spin-orbit coupling as well as of the molecular field splitting appears mandatory for a reliable description of the spectrum and a detailed attribution of the complex Rydberg manifold of core excited states.

Authors:
; ; ;  [1];  [2]
  1. Dipartimento di Scienze Chimiche, Universita di Trieste, Via L. Giorgieri 1, 34127 Trieste (Italy)
  2. (Italy) and National Simulation Center, via Beirut 2-4, 34014 Grignano, Trieste (Italy)
Publication Date:
OSTI Identifier:
20991242
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 126; Journal Issue: 13; Other Information: DOI: 10.1063/1.2713744; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; DENSITY FUNCTIONAL METHOD; EXCITATION; L-S COUPLING; RELATIVISTIC RANGE; RYDBERG STATES; SPIN; SULFUR DIOXIDE; X-RAY SPECTRA

Citation Formats

Fronzoni, G., De Francesco, R., Stener, M., Decleva, P., and Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali, INSTM, Unita di Trieste, Via L. Giorgieri 1, 34127 Trieste. Spin-orbit relativistic calculations of the core excitation spectra of SO{sub 2}. United States: N. p., 2007. Web. doi:10.1063/1.2713744.
Fronzoni, G., De Francesco, R., Stener, M., Decleva, P., & Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali, INSTM, Unita di Trieste, Via L. Giorgieri 1, 34127 Trieste. Spin-orbit relativistic calculations of the core excitation spectra of SO{sub 2}. United States. doi:10.1063/1.2713744.
Fronzoni, G., De Francesco, R., Stener, M., Decleva, P., and Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali, INSTM, Unita di Trieste, Via L. Giorgieri 1, 34127 Trieste. Sat . "Spin-orbit relativistic calculations of the core excitation spectra of SO{sub 2}". United States. doi:10.1063/1.2713744.
@article{osti_20991242,
title = {Spin-orbit relativistic calculations of the core excitation spectra of SO{sub 2}},
author = {Fronzoni, G. and De Francesco, R. and Stener, M. and Decleva, P. and Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali, INSTM, Unita di Trieste, Via L. Giorgieri 1, 34127 Trieste},
abstractNote = {The time dependent density functional theory approach within the two-component zero-order relativistic approximation has been applied to the calculation of the core excitation spectra of SO{sub 2} molecule. The results obtained reproduce correctly the high resolution experimental spectra and allow the assignment of the spectral features both of the valence and Rydberg regions in the S 1s and O 1s spectra. For the S 2p threshold a correct description of the spin-orbit coupling as well as of the molecular field splitting appears mandatory for a reliable description of the spectrum and a detailed attribution of the complex Rydberg manifold of core excited states.},
doi = {10.1063/1.2713744},
journal = {Journal of Chemical Physics},
number = 13,
volume = 126,
place = {United States},
year = {Sat Apr 07 00:00:00 EDT 2007},
month = {Sat Apr 07 00:00:00 EDT 2007}
}