Modeling of the mass spectrum of dodecacarbonylo-triangulo-triosmium

The present work attempts to predict the mass spectra of structures containing many clusters of doubly charged ions as well as singly charged ions. The method is applied to dodecacarbonylo-triangulo-triosmium, Os₃(CO)₁₂, a particularly difficult example for modeling. The starting spectrum (25 points) can be reconstructed satisfactorily with 2% precision into a full form containing more than 400 peaks, which is consistent with the experimental form.