SCHEDULED MAINTENANCE
SCF calculations have been carried out on the lowest 2∑+ and 2Π states of HCN+ and HNC+ and optimum linear geometries obtained. All except the 2Π state of HNC+ are stable to bending. The optimum bond angles for both the 2A′ and 2A″ components of HNC+(2Π) are approximately 170°. CI calculations have been made at the optimum linear SCF geometries and lead to the conclusion that X(2∑+) of HNC+ is more stable than X(2Π) of HCN+ by 0.90 eV.
J. N. Murrell and A. Al. Derzi, J. Chem. Soc., Faraday Trans. 2, 1980, 76, 319 DOI: 10.1039/F29807600319
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