Semi-empirical Scf-Mo study of the mass spectral fragmentation of tetramethyldiphosphine

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Abstract Structures and enthalpies of formation have been calculated, in the MNDO approximation using UHF wave-functions for open shell species, for tetramethyldiphosphine, Me 4 P 2 , and the major ions in its mass spectrum: Me 4 P 2 + , Me 3 P 2 H + , Me 3 P 2 + , Me 2 P 2 H 2 + (3 forms), Me 2 P 2 H + (3 forms), Me 2 P 2 + (3 forms), MePPCH 2 + (3 forms), MeP 2 + and MePCH 2 + , together with all the corresponding neutral fragments. Appearance potentials are calculated for all the ions, and possible fragmentation pathways deduced.