Electronic structure of heavy metal diatomics from ab initio relativistic effective core potential studies
- 1 January 1980
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Faraday Symposia of the Chemical Society
- Vol. 14, 149-158
- https://doi.org/10.1039/fs9801400149
Abstract
Calculated electronic structure results and ideas for the metal–metal bonded systems Pt2, Pd2, Cu2, Ag2, Au2, AgAu, Ni2C2H4 and Nin(n= 1-6) are discussed. In this work ab initio effective core potentials have been used to replace the chemically inactive atomic core electrons, including the dominant relativistic effects for the heavier metals.Keywords
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