Quantum mechanical calculations of the HCN-HNC isomerization
- 1 November 1972
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 24 (5) , 1117-1122
- https://doi.org/10.1080/00268977200102191
Abstract
Ab initio calculations using a minimum basis of Slater orbitals have been carried out on the molecules HCN and HNC with optimization of geometry. The predicted geometry of HNC is compatible with an observed radio-emission line which has been attributed to this molecule. The reaction profile for the internal migration of the proton has been calculated. The transition state is approximately T shaped with an activation energy from HNC of 251 kJ/mole.Keywords
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