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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/5222

Title: The total atomization energy and heat of formation of HCN(g)
Authors: MARTIN, Jan
Issue Date: 1996
Citation: 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.
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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