Cohesive properties of mercury clusters in the ground and excited states
Department of Physics, Kyoto University, Sakyo-ku, Kyoto, 606-8502, Japan
Corresponding author: a firstname.lastname@example.org
Published online: 24 May 2007
Optimized structures and cohesive energies of small mercury clusters (HgN; N = 3–7, 13, 19) are calculated with the spin-orbit diatomics-in-molecules method. The theory takes into account the effect of s-p mixing which tends to enhance the binding energies in the ground state. It is shown that excimer clusters have significantly short optimum bond lengths and their atomic geometries differ considerably from those in the ground state. Excitation energy gap depends sensitively on both cluster size and nearest-neighbor separation. Numerical results are compared with other theories and experiments.
PACS: 36.40.Mr – Spectroscopy and geometrical structure of clusters / 36.40.-c – Atomic and molecular clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2007