Theoretical Auger energies using a frozen orbital approximation: The S(2p → mm′) and O(1s → mm′) Auger spectrum of SO2

M. A. Robb, G. Theodorakopoulos, I. Csizmadia

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

A frozen orbital approximation (the parent orbital configuration interaction method) for calculations on double hole states of molecules gives similar assignments of the Auger spectra of H2O and H2S as SCF calculations. The POCI method is used to calculate the double valence holes of SO2 and assign the S(2p → mm′) and O(1s → mm′) Auger spectra of SO2. While for H2O and H2S the relaxation energy is much larger than the contribution due to double hole configuration interaction, for SO2 the two contributions are of similar magnitude.

Original languageEnglish
Pages (from-to)423-428
Number of pages6
JournalChemical Physics Letters
Volume57
Issue number3
DOIs
Publication statusPublished - Aug 1 1978

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orbitals
configuration interaction
approximation
Molecules
self consistent fields
energy
valence
molecules

ASJC Scopus subject areas

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

Cite this

Theoretical Auger energies using a frozen orbital approximation : The S(2p → mm′) and O(1s → mm′) Auger spectrum of SO2. / Robb, M. A.; Theodorakopoulos, G.; Csizmadia, I.

In: Chemical Physics Letters, Vol. 57, No. 3, 01.08.1978, p. 423-428.

Research output: Contribution to journalArticle

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