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|Title: ||ON THE HEAT OF FORMATION OF C5 AND HIGHER CARBON CLUSTERS|
|Authors: ||MARTIN, Jan|
|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.|
|ISI #: ||A1991GV82500076|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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