title: Modeling of the mass spectrum of dodecacarbonylo-triangulo-triosmium.
abstract: 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, Os(3)(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.
authors.affiliation: Department of Inorganic Chemistry, University of Technology and Life Science, Seminaryjna 3, 85-326, Bydgoszcz, Poland. andygor@utp.edu.pl
authors.forename: Andrzej J
authors.initials: AJ
authors.lastname: Gorączko
mesh_terms: D000465:Algorithms; D002412:Cations; D003198:Computer Simulation; D013058:Mass Spectrometry; D008956:Models, Chemical; D009942:Organometallic Compounds / Q000737:chemistry*
chemical_list: D002412:Cations; D009942:Organometallic Compounds