A theoretical characterization of some diatomic copper species
- 1 January 1986
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 82 (9) , 1427-1443
- https://doi.org/10.1039/f29868201427
Abstract
As test cases for an economic ab initio treatment of copper complexes with the aid of the GAUSSIAN 82 package, results on three diatomic copper species CuX (X = H, F and Cl) and their cations are reported. At the SCF and MP4SDQ levels of accuracy along with the MIDI-4 basis set, calculated spectroscopic parameters can be compared with available experimental data. Reasonable confidence in the computed results combined with the efficient performance of the program makes it a good tool for the study of chemical reactivity of copper compounds, and thus more attractive to chemists.Keywords
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