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 c...
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| Veröffentlicht in: | The journal of physical chemistry. B 2004-12, Vol.108 (51), p.19582-19588 |
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| Format: | Artikel |
| Sprache: | eng |
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