Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3696
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dc.contributor.authorNGUYEN, MT-
dc.contributor.authorRADEMAKERS, J-
dc.contributor.authorMARTIN, Jan-
dc.date.accessioned2007-11-29T12:35:49Z-
dc.date.available2007-11-29T12:35:49Z-
dc.date.issued1994-
dc.identifier.citationCHEMICAL PHYSICS LETTERS, 221(1-2). p. 149-155-
dc.identifier.issn0009-2614-
dc.identifier.urihttp://hdl.handle.net/1942/3696-
dc.description.abstractAb initio molecular calculations carried out at the UQCISD(T)/6-311 + +G (3df, 2p) and RCCSD(T)/cc-pVTZ level shave been used to re-examine the heats of formation of the [C, H-3, N]+. radical cations and related species. The following values have been obtained: DELTAH(f,298)0 (H2CNH)+. = 1046 +/- 10 kJ/mol, DELTAH(f,298)0 (HCNH2)+. = 1030 +/- kJ/mol, DELTAH(f,298)0 (HCNH2) = 236 +/- 10 kJ/mol, PA(H2CNH) = 864+/-10 kJ/mol, PA(HCNH2) = 1012 +/- 10 kJ/mol, IE(a)(H2CNH) = 9.9 +/- 0.2 eV and IE(a)(HCNH2) = 8.2 +/- 0.2 eV. Ionized aminocarbene (HCNH2)+. is definitely more stable than ionized methylenimine (H2CNH)+..-
dc.language.isoen-
dc.publisherELSEVIER SCIENCE BV-
dc.titleCONCERNING THE HEATS OF FORMATION OF THE [C,H3,N]+CENTER-DOT RADICAL CATIONS-
dc.typeJournal Contribution-
dc.identifier.epage155-
dc.identifier.issue1-2-
dc.identifier.spage149-
dc.identifier.volume221-
local.format.pages7-
dc.description.notesLIMBURGS UNIV CENTRUM,DEPT SBM,B-3610 DIEPENBEEK,BELGIUM. UNIV INSTELLING ANTWERP,DEPT CHEM,B-2610 WILRIJK,BELGIUM.NGUYEN, MT, UNIV LEUVEN,DEPT CHEM,CELESTIJNENLAAN 200F,B-3001 LOUVAIN,BELGIUM.-
local.type.refereedRefereed-
local.type.specifiedArticle-
dc.bibliographicCitation.oldjcatA1-
dc.identifier.isiA1994NF30300025-
item.contributorRADEMAKERS, J-
item.contributorMARTIN, Jan-
item.contributorNGUYEN, MT-
item.fulltextNo Fulltext-
item.fullcitationNGUYEN, MT; RADEMAKERS, J & MARTIN, Jan (1994) CONCERNING THE HEATS OF FORMATION OF THE [C,H3,N]+CENTER-DOT RADICAL CATIONS. In: CHEMICAL PHYSICS LETTERS, 221(1-2). p. 149-155.-
item.accessRightsClosed Access-
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