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Calculations of x‐ray emission spectra for sulfur dioxide by the DV‐Xα method
Author(s) -
Song Bin,
Nakamatsu Hirohide,
Shigemi Akio,
Mukoyama Takeshi,
Taniguchi Kazuo
Publication year - 1999
Publication title -
x‐ray spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.447
H-Index - 45
eISSN - 1097-4539
pISSN - 0049-8246
DOI - 10.1002/(sici)1097-4539(199903/04)28:2<94::aid-xrs315>3.0.co;2-a
Subject(s) - spectral line , sulfur dioxide , chemistry , atomic physics , emission spectrum , atomic orbital , sulfur , analytical chemistry (journal) , physics , electron , nuclear physics , quantum mechanics , inorganic chemistry , organic chemistry , chromatography
X‐ray emission spectra of S Kβ, S L 2, 3 andO Kα for sulfur dioxide were calculated by the discretevariational Xα (DV‐Xα) method. Theabsolute energies of the peaks in the theoretical spectra agree withthe experimental values within an error of 3%. The relativeenergies and intensities of peaks in the theoretical spectra are ingood agreement with the experimental values. The spectral features ofthe experimental spectra are assigned to the molecular orbitals.Copyright © 1999 John Wiley & Sons, Ltd.