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Theoretical study of possible products of the combination of H2O and HCN |
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| Authors: | James O Jensen Pallassana N Krishnan and Luke A Burke |
| Institution: | a Edgwood Research Development and Engineering Center, Aberdeen Proving Ground, MD 20101, USA b Department of Natural Sciences, Coppin State College, Baltimore, MD 21216, USA c Department of Chemistry, Rutgers University, Camden, NJ 08102, USA |
| Abstract: | Twenty-two structures with the empirical formula H3CNO are presented. These structures are examined since they have the same formula as the H2O…HCN complex. The H2O…HCN potential energy surface is of interest to chemists studying the water catalyzed polymerization of HCN. Structures, thermodynamics, and vibrational spectra are examined. |
| Keywords: | Hydrogen cyanine IR spectrum Thermodynamics |
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