STRUCTURES OF AG2X+ AND CU2X+ IONS - COMPARISON OF THEORETICAL PREDICTIONS WITH EXPERIMENTAL RESULTS FROM MASS-SPECTROMETRY MASS-SPECTROMETRY

Daughter ion MS/MS mass spectra have been recorded for Ag2X+ and Cu2X+ parent ions in which X is H, CH3, O, or CO. Consideration of the dissociation processes observed suggests the prevalence of certain ion structures out of the several possible for these combinations of atoms. The suggested structures are compared with theoretical predictions based on Hartree-Fock SCF calculations using the relativistic ECP approximation. Present theoretical results agree with the rationalizations of the daughter ion MS/MS experiment in the assignment of a linear structure to Ag2H+, Ag2O+, and Cu2O+. Theoretical predictions of linear Ag2CH3+ and Cu2CH3+ are also supported by experimental work with mass spectrometry/mass spectrometry. Bent geometries are predicted for Ag2CO+ and Cu2CO+ by the calculations performed.