Calculated Properties of Metal Aggregates. I. Diatomic Molecules
- 1 November 1971
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 55 (9), 4355-4363
- https://doi.org/10.1063/1.1676760
Abstract
The extended Hückel and a modified CNDO method are described and applied to the calculation of electronic properties of Ag2, Au2, Cu2, Pd2, Na2, Ca2, and Cd2, molecules. The results indicate that these calculation procedures may be parameterized to describe the electronic properties of metallic diatomic molecules. The methods of calculation are compared and the origin of bonding in each molecule is described. The ordering of molecular energy levels calculated by EH and CNDO is the same, but their dependence on internuclear distance is different.Keywords
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