Electronic states of Zn2. A b i n i t i o calculations of a prototype for Hg2
- 1 October 1976
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 65 (7), 2679-2689
- https://doi.org/10.1063/1.433411
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.Keywords
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