Publications in Scientific Journals:
P Schuster, H. Mikosch, G. Bauer:
"All electron density functional study of neutral and ionic polybromine clusters";
Journal of Chemical Physics,
The structural and electronic properties of homoatomic chains consisting of up to five Br-atoms are studied by means of the linear combination of Gaussian-type orbitals-local spin density method including nonlocal corrections to the exchange and correlation energy. A highly flexible basis set is used and the effects of introducing additional diffuse basis functions are examined. By comparison of the results for atomic Br and Br2 with those from very accurate correlated ab initio calculations the quality of the present method is established. Based on these results neutral and singly charged Br3, Br4 and Br5 are investigated, for which very few accurate data exist in literature. Geometries, harmonic vibrational frequencies, ionization potentials, electron affinities and charge distributions are reported and found in satisfactory agreement with available experimental data.
bromine, atomic clusters, positive ions, negative ions, GTO calculations, density functional theory, molecular configurations, vibrational states, ionisation potential, electron affinity
"Official" electronic version of the publication (accessed through its Digital Object Identifier - DOI)
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Created from the Publication Database of the Vienna University of Technology.