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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 | Source: | 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. | Document URI: | http://hdl.handle.net/1942/3936 | DOI: | 10.1063/1.461173 | ISI #: | A1991GV82500076 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
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