DV-Xα calculation on XPS for SF6 valence levels

Hirohide Nakamatsu, T. Mukoyama, Hirohiko Adachi

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We have performed molecular orbital calculations for SF6, using the discrete-variational Xα method. The obtained theoretical XPS spectra for valence levels agree well in intensity with the experimental one except for two levels which have strong covalent interactions. Two types of conventional approximations for the XPS intensity are compared and give similar spectra. The present results confirm the assignment of all the valence levels proposed by Dehmer et al. and Gelius.

Original languageEnglish
Pages (from-to)265-270
Number of pages6
JournalJournal of Electron Spectroscopy and Related Phenomena
Volume53
Issue number4
DOIs
Publication statusPublished - 1991

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X ray photoelectron spectroscopy
valence
Orbital calculations
Molecular orbitals
molecular orbitals
approximation
interactions

ASJC Scopus subject areas

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

Cite this

DV-Xα calculation on XPS for SF6 valence levels. / Nakamatsu, Hirohide; Mukoyama, T.; Adachi, Hirohiko.

In: Journal of Electron Spectroscopy and Related Phenomena, Vol. 53, No. 4, 1991, p. 265-270.

Research output: Contribution to journalArticle

Nakamatsu, Hirohide ; Mukoyama, T. ; Adachi, Hirohiko. / DV-Xα calculation on XPS for SF6 valence levels. In: Journal of Electron Spectroscopy and Related Phenomena. 1991 ; Vol. 53, No. 4. pp. 265-270.
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