Electronic states of Zn2. <i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> calculations of a prototype for Hg2

Abstract

The electronic states of Zn2 are investigated by ab initio polarization configuration interaction (POL-CI) calculations. Molecular states dissociating to Zn(1S)+Zn(1S, 3P, and 1P) and Zn(3P)+Zn(3P) are treated. Important effects from states arising from Zn+(2S)+Zn−(2P) are found in the potential energy curves and electronic transition moments. A model calculation for Hg2 based on the Zn2 curves including spin–orbit coupling leads to a new interpretation of the emission bands in Hg vapor.