CALCULATION OF GROUND-STATE AND EXCITED-STATE POTENTIAL-ENERGY CURVESFOR THE HG-2 MOLECULE IN A PSEUDOPOTENTIAL APPROACH

Potential energy curves for electronic states of the Hg-2 dimer are ca lculated using the SCF and MRCI scheme for the four valence electrons of the system, with the core electrons represented by ab initio quasir elativistic energy adjusted pseudopotentials. Computations are perform ed for the molecular states that dissociate to the Hg(S-1)+Hg(S-1, P-3 , P-1, 7S(3)S, 7s(1)S, 7p(3)P, 7p(1)P) asymptotes. The calculated pote ntial curves are split into spin-orbit components in a semiempirical m anner following the ''atoms-in-molecules'' model. Comparison of the de rived potentials with known experimental data shows overall good agree ment between theory and experiment, although the theoretical potential s are somewhat too shallow.