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.
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Booth et al. (1972) studied this question.
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