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http://hdl.handle.net/1942/5222| Title: | The total atomization energy and heat of formation of HCN(g) | Authors: | MARTIN, Jan | Issue Date: | 1996 | Source: | Chemical physics letters, 259(5-6). p. 679-682 | Abstract: | Abstract An exhaustive ab initio convergence study, using coupled cluster methods and basis sets of up to [7s6p5d4f3g2h/5s4p3d2f1g] quality, of the total atomization energy of HCN(g), both directly and via the isogyric reaction 2 HCN → C2H2 + N2, leads to a best estimate of Σ D0=303.08±0.25 kcal/mol, in between thermochemical and spectroscopic experimental values. The best estimate for Δf0 = 31.04±0.25 kcal/mol, or 129.9±1 kJ/mol. | Document URI: | http://hdl.handle.net/1942/5222 | DOI: | 10.1016/0009-2614(96)00899-8 | Type: | Journal Contribution |
| Appears in Collections: | Research publications |
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