Optimization of core–valence states of molecules

R. R. Valiev, J. H.D. Eland, R. Feifel, H. Ågren

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Core–valence double-electron ionisation spectra of a few small molecules–carbon monoxide, ammonia, methyl fluoride and thiophene–are presented and analysed using the self-consistent field algorithm introduced by Hans Jørgen Jensen 30 years ago. It confirms the utility of this algorithm, frequently employed to obtain stable and sharp convergence of wave functions for the benefit of calculations of a great variety of molecular properties, thus also for optimisation of core–valence states and for the interpretation of the corresponding spectra.

Original languageEnglish
Pages (from-to)252-259
Number of pages8
JournalMolecular Physics
Volume115
Issue number1-2
DOIs
Publication statusPublished - 17 Jan 2017

Keywords

  • ammonia
  • Core–valence states
  • double-electron ionisation spectra
  • thiophene
  • X-ray spectroscopy

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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