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Journal of Molecular Modeling

, 17:2203 | Cite as

Modeling of the mass spectrum of dodecacarbonylo-triangulo-triosmium

  • Andrzej J. GorączkoEmail author
Original Paper
  • 63 Downloads

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, 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.

Figure

Structure of dodecacarbonylo-triangulo-triosmium

Keywords

Mass spectrum modeling Doubly charged ions Computer assisted interpretation 

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Copyright information

© Springer-Verlag 2011

Authors and Affiliations

  1. 1.Department of Inorganic ChemistryUniversity of Technology and Life ScienceBydgoszczPoland

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