Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/5222
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dc.contributor.authorMARTIN, Jan-
dc.date.accessioned2007-12-20T15:56:45Z-
dc.date.available2007-12-20T15:56:45Z-
dc.date.issued1996-
dc.identifier.citationChemical physics letters, 259(5-6). p. 679-682-
dc.identifier.urihttp://hdl.handle.net/1942/5222-
dc.description.abstractAbstract 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.-
dc.language.isoen-
dc.titleThe total atomization energy and heat of formation of HCN(g)-
dc.typeJournal Contribution-
dc.identifier.epage682-
dc.identifier.issue5-6-
dc.identifier.spage679-
dc.identifier.volume259-
dc.bibliographicCitation.oldjcat-
dc.identifier.doi10.1016/0009-2614(96)00899-8-
item.fulltextNo Fulltext-
item.fullcitationMARTIN, Jan (1996) The total atomization energy and heat of formation of HCN(g). In: Chemical physics letters, 259(5-6). p. 679-682.-
item.contributorMARTIN, Jan-
item.accessRightsClosed Access-
Appears in Collections:Research publications
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