A b i n i t i o SCF calculations on the potential energy surface of potassium cyanide (KCN)
- 1 August 1981
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 75 (3) , 1245-1252
- https://doi.org/10.1063/1.442174
Abstract
The potential energy surface of KCN has been generated by ab initio SCF calculations in the region of equilibrium bond distances. An analytic representation of the surface is presented. The calculations show that the bonding between K and CN is ionic, and that the structure of KCN is triangular, which confirms recent experimental findings. The computed geometry is &KCN = 62.4°, rCK = 5.492a0, and rCN = 2.186a0.Keywords
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