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

Research output: Contribution to journalArticle

12 Citations (Scopus)


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
Issue number5-6
Publication statusPublished - Aug 31 2001

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Predicting primary mass spectrometric cleavages: A 'quasi-Koopmans' ab initio approach'. Together they form a unique fingerprint.

  • Cite this