Energy partitioning (decomposition of the total energy into one- and two-center contributions) performed at the MNDO level of theory has been found to be very useful for interpreting and predicting mass spectrometric fragmentation processes. The changes in bond contributions during vertical ionization (from either the HOMO or one of the next-to-HOMO's) can be used to predict the main primary bond cleavages observed in the mass spectra of organic molecules.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry