Regensburg 2004 – wissenschaftliches Programm
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M: Metallphysik
M 5: Elektronische Eigenschaften
M 5.2: Vortrag
Montag, 8. März 2004, 12:00–12:15, H4
A quantum chemical ab-initio calculation of the cohesive energy of mercury — •Beate Paulus1 and Krzysztof Rosciszewski1,2 — 1Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Straße 38, D-01187 Dresden — 2Institute of Physics, Jagellonian University, Reymonta 4, Pl 30-059 Krakow, Poland
The cohesive energy of solid mercury in the rhombohedral structure is determined within an ab-initio many-body expansion for the correlation part. Very good agreement with the experimental value is obtained. The self-consistent field ( Hartree-Fock) part is repulsive, the binding is entirely due to correlations. The correlation of the closed 5d shell contributes about half the cohesive energy. Relativistic effects are found to be very important.