USE OF ENERGY PARTITIONING FOR PREDICTING PRIMARY MASS-SPECTROMETRIC FRAGMENTATION STEPS - A PRELIMINARY ACCOUNT

Energy partitioning (decomposition of the total energy into one- and t wo-center contributions) performed at the MNDO level of theory has bee n applied to interpret the first steps of mass spectrometric fragmenta tion processes. In all cases considered until now, the changes of bond contributions during a vertical ionization process could be used to p redict the main primary bond cleavages observed in the mass spectra of organic molecules. (C) 1993 John Wiley and Sons, Inc.