Four equilibrium conformers are identified for the NNO-HCN complex. Coupled cluster calculations with the first-order correlation orbitals indicate that the oxygen-hydrogen-bonded linear structure has the lowest energy, by 0.26 kcal/mol lower, than the experimentally characterized "slipped parallel" structure. The result lends support to suggestions that there should be at least two stable isomers of NNO-HCN in the gas phase.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry