Ld. Betowski et al., THE NATURE OF C10H2-SPECTRA OF POLYNUCLEAR AROMATIC-HYDROCARBONS( IN MASS), International journal of mass spectrometry and ion processes, 173(1-2), 1998, pp. 27-39
Citations number
25
Categorie Soggetti
Spectroscopy,"Physics, Atomic, Molecular & Chemical
Ab initio and density functional theory (DFT) calculations have been p
erformed to determine the heats of reaction for the process C16H10+ --
> C10H2+ that takes place in an ion trap mass spectrometer. Comparison
s have been made with the experimental and derived data available for
this process. The theoretical values at the DFT level verify the exper
imental heats of reaction within 0.4-0.8 eV. Furthermore, the structur
e of the product ion, C10H2+, has been investigated. Several structure
s have been proposed, and the ab initio and DFT geometry optimizations
and frequency calculations have been performed to determine the most
stable species. At the level of theory and the approximations that wer
e used in this work, the linear form of C10H2+ is the most stable spec
ies of three different geometries considered. (C) 1998 Elsevier Scienc
e B.V.