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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3936

Title: ON THE HEAT OF FORMATION OF C5 AND HIGHER CARBON CLUSTERS
Authors: MARTIN, Jan
FRANCOIS, Jean-Pierre
GIJBELS, R
Issue Date: 1991
Publisher: AMER INST PHYSICS
Citation: JOURNAL OF CHEMICAL PHYSICS, 95(12). p. 9420-9421
Abstract: The heat of formation of C5 has been computed ab initio using a variation on G1 theory. The computed H = 251.7 ± 4 kcal/mol disagrees quite appreciably with the third-law measurements of Drowart et al.; however, the cause of this is shown to be in the use of very approximate free energy functions by these authors. Using better free energy functions leads to a revised experimental value of 253.3±5.8 kcal/mol, in excellent agreement with our ab initio value. A revision of previous estimates for C6 to C10 by Raghavachari and Binkley is presented.
Notes: UNIV INSTELLING ANTWERP,INST MAT SCI,DEPT CHEM,B-2610 WILRIJK,BELGIUM.MARTIN, JML, LIMBURGS UNIV CENTRUM,DEPT SBM,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM.
URI: http://hdl.handle.net/1942/3936
DOI: 10.1063/1.461173
ISI #: A1991GV82500076
ISSN: 0021-9606
Type: Journal Contribution
Appears in Collections: Research publications

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