Abstract
MOT (Molecular orbital theory for fragmentation) hitherto proposed is extended to be able to predict semiquantitatively all fragments and molecular ions by introducing a slow unimolecular type of fragmentation in addition to the fast type hitherto assumed. Ratio of the slow and fast fragmentation is determinable automatically on the basis of the electron densities allotted to the HOMO at the lone pair electrons and skeletal bonds, respectively. The calculated intensities of main peaks in the mass spectra showed a good coincidence with the experimental ones, and their changes with ionizing voltage could be also explained to some extent.
