Predicting primary mass spectrometric cleavages: A 'quasi-Koopmans' ab initio approach

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Comparison of the bond order indices calculated for neutral molecules and for their ions obtained by removing one electron either from HOMO or from one of the near-to-HOMO occupied orbitals can be used to predict the primary bond cleavage processes taking place in an electron impact mass spectrometric experiment.

Original languageEnglish
Pages (from-to)553-564
Number of pages12
JournalChemical Physics Letters
Volume344
Issue number5-6
DOIs
Publication statusPublished - Aug 31 2001

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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