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Title
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Concerning the heats of formation of the radical cations
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Author
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Abstract
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| Ab 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)+.. |
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Language
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English
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Source (journal)
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Chemical physics letters. - Amsterdam
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Publication
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Amsterdam
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1994
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ISSN
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0009-2614
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Volume/pages
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221
:1-2
(1994)
, p. 149-155
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ISI
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A1994NF30300025
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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