Chemical Physics Letters, Vol.344, No.5-6, 553-564, 2001
Predicting primary mass spectrometric cleavages: a'quasi-Koopmans' ab initio approach
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.