S. Alavi, D. Thompson
Aug 8, 2003
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0
Influential Citations
20
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Journal
Journal of Chemical Physics
Abstract
Structures and energies of gas-phase hydroxylammonium nitrate (HAN), HONH3NO3, are determined using density functional theory and the 6-311++G(d,p) basis set. Three stable configurations are found for HAN which involve strong hydrogen bonding between hydroxylamine and nitric acid molecules. In the most stable configuration, both the oxygen and the nitrogen of hydroxylamine are hydrogen bonded to sites on the nitric acid molecule. In the less stable HAN structures only the oxygen or the nitrogen of hydroxylamine are hydrogen bonded. Two stable structures for the (HAN)2 complex are investigated. The more stable structure is ionic, with the nitric acid proton having transferred to the nitrogen of hydroxylamine. Strong electrostatic and hydrogen-bonding interactions stabilize this structure. The other stable form of (HAN)2 has fewer hydrogen bonds and is composed of interacting neutral nitric acid and hydroxylamine molecules. Binding energies are determined for all structures along with corrections for basis ...