Berlin 2005 – wissenschaftliches Programm
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MO: Molekülphysik
MO 22: Poster I
MO 22.20: Poster
Samstag, 5. März 2005, 10:30–12:30, Poster HU
Full relativistic density-functional calculations of 114X and PbX dimers (with X=O, Pd, Pt, Au) — •Cristina Sarpe-Tudoran1, Josef Anton1, Wolf-Dieter Sepp1, Burkhard Fricke1, and Valeria Pershina2 — 1Institut für Physik, Universität Kassel, D-34109 Kassel, Germany — 2Gesellschaft für Schwerionenforschung, D-64291 Darmstadt, Germany
A detailed study of the electronic structure and bonding of the 114X and PbX molecules (with X=Au,Pd,Pt,O) was carried out using a fully relativistic 4-component density-functional method. The intention of this study is to learn more about the differences between the homologues of the 6th and 7th row elements [1,2].
For the dimers considered in the work, the potential energy curves, the vibrational frequencies, the corresponding binding energies and bond lengths are presented. To determine the character of the binding the Mulliken population, the total and partial Density of States as well as the total and partial Overlap Population are analyzed.
[1] W. Liu and C. van Wüllen, J. Chem. Phys. 110 3730 (1999) [2] J. Anton, B. Fricke, P. Schwerdfeger, Chem. Phys. in press