Theoretical Study of Hydrogen Bonded Complexes of Ammonia and Hydrogen Cyanide

Ab initio and density functional electronic structure calculations have been used to examine the association of ammonia with HCN. The split-valence diffuse-polarized 6-311++G(d,p) was the primary basis set employed. Clusters with up to two molecules of HCN and from two to four molecules of NH3were considered. Several stable hydrogen bonded mixed clusters have been identified that exhibit cyclic structures in which the NH3 molecules serve as both hydrogen donors as well as hydrogen acceptors. Stabilization energies, counterpoise-corrected energies, and zero point vibration energies are reported for the stable clusters. Cooperative effects on cluster stability are discussed.