DV-Xα Calculation on resonances in X-ray absorption spectra of SF6

Hirohide Nakamatsu, T. Mukoyama, Hirohiko Adachi

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

We have performed molecular orbital calculations for SF6, using the discrete-variational Xα method. The theoretical energies for the resonances near the X-ray absorption edges for the sulfur atom are in good agreement with the experimental results. The resonances correspond to the wavefunctions which have very large amplitude at the sulfur atom. The present results indicate that the resonances originate from the interference between the wavefunctions in the central sulfur atom those scattered by the surrounding fluorine atoms. Other types of resonances are also found and their wavefunctions are spread over the molecule.

Original languageEnglish
Pages (from-to)221-226
Number of pages6
JournalChemical Physics
Volume143
Issue number2
DOIs
Publication statusPublished - May 15 1990

Fingerprint

X ray absorption
Absorption spectra
Wave functions
Sulfur
absorption spectra
Atoms
sulfur
atoms
x rays
Orbital calculations
Fluorine
Molecular orbitals
fluorine
molecular orbitals
interference
Molecules
molecules
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

DV-Xα Calculation on resonances in X-ray absorption spectra of SF6. / Nakamatsu, Hirohide; Mukoyama, T.; Adachi, Hirohiko.

In: Chemical Physics, Vol. 143, No. 2, 15.05.1990, p. 221-226.

Research output: Contribution to journalArticle

Nakamatsu, Hirohide ; Mukoyama, T. ; Adachi, Hirohiko. / DV-Xα Calculation on resonances in X-ray absorption spectra of SF6. In: Chemical Physics. 1990 ; Vol. 143, No. 2. pp. 221-226.
@article{8b7dcca03e58415886c878e295751a0e,
title = "DV-Xα Calculation on resonances in X-ray absorption spectra of SF6",
abstract = "We have performed molecular orbital calculations for SF6, using the discrete-variational Xα method. The theoretical energies for the resonances near the X-ray absorption edges for the sulfur atom are in good agreement with the experimental results. The resonances correspond to the wavefunctions which have very large amplitude at the sulfur atom. The present results indicate that the resonances originate from the interference between the wavefunctions in the central sulfur atom those scattered by the surrounding fluorine atoms. Other types of resonances are also found and their wavefunctions are spread over the molecule.",
author = "Hirohide Nakamatsu and T. Mukoyama and Hirohiko Adachi",
year = "1990",
month = "5",
day = "15",
doi = "10.1016/0301-0104(90)89099-C",
language = "English",
volume = "143",
pages = "221--226",
journal = "Chemical Physics",
issn = "0301-0104",
publisher = "Elsevier",
number = "2",

}

TY - JOUR

T1 - DV-Xα Calculation on resonances in X-ray absorption spectra of SF6

AU - Nakamatsu, Hirohide

AU - Mukoyama, T.

AU - Adachi, Hirohiko

PY - 1990/5/15

Y1 - 1990/5/15

N2 - We have performed molecular orbital calculations for SF6, using the discrete-variational Xα method. The theoretical energies for the resonances near the X-ray absorption edges for the sulfur atom are in good agreement with the experimental results. The resonances correspond to the wavefunctions which have very large amplitude at the sulfur atom. The present results indicate that the resonances originate from the interference between the wavefunctions in the central sulfur atom those scattered by the surrounding fluorine atoms. Other types of resonances are also found and their wavefunctions are spread over the molecule.

AB - We have performed molecular orbital calculations for SF6, using the discrete-variational Xα method. The theoretical energies for the resonances near the X-ray absorption edges for the sulfur atom are in good agreement with the experimental results. The resonances correspond to the wavefunctions which have very large amplitude at the sulfur atom. The present results indicate that the resonances originate from the interference between the wavefunctions in the central sulfur atom those scattered by the surrounding fluorine atoms. Other types of resonances are also found and their wavefunctions are spread over the molecule.

UR - http://www.scopus.com/inward/record.url?scp=0004289179&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0004289179&partnerID=8YFLogxK

U2 - 10.1016/0301-0104(90)89099-C

DO - 10.1016/0301-0104(90)89099-C

M3 - Article

AN - SCOPUS:0004289179

VL - 143

SP - 221

EP - 226

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

IS - 2

ER -