Simulations of the absorption band of the D-state of Hg2 in rare gas matrices

The authors present mol. dynamics simulations of the absorption spectra of the Hg2 mol. in solid Ne, Ar, and Xe. The simulations were performed using classical mol. dynamics (MD) and a diat.-in-mols. (DIM) treatment of the mixing of the different states of Hg2 induced by the environment. The exptl. relative shifts of the X0g+-D1u transition band are qual. well reproduced. The origin of these shifts is identified as the result of two combined factors: the effect of the host onto the Hg-Hg equil. distances and the different interaction of each matrix with the Hg2 electronic states. [on SciFinder (R)]