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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3573

Title: Accurate ab initio total atomization energies of the Cn clusters (n=2–10)
Authors: MARTIN, Jan
TAYLOR, PR
Issue Date: 1995
Publisher: AMER INST PHYSICS
Citation: JOURNAL OF CHEMICAL PHYSICS, 102(20). p. 8270-8273
Abstract: The total atomization energies of the carbon clusters Cn (n=2–10) have been calculated ab initio using augmented coupled-cluster methods and basis sets of spdf and spdfg quality. The values agree to within experimental uncertainty with recent Knudsen effusion measurements for Cn (n=2–7), but suggest actual values on the high side of their experimental range. For the odd-numbered clusters, an additivity approximation holds very well, and extrapolated D0 values are proposed for C11, C13, C15, C17, and C19.
Notes: UNIV INSTELLING ANTWERP,INST MAT SCI,DEPT CHEM,B-2610 WILRIJK,BELGIUM. SAN DIEGO SUPERCOMP CTR,SAN DIEGO,CA 92186.MARTIN, JML, LIMBURGS UNIV CENTRUM,DEPT SBG,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM.
URI: http://hdl.handle.net/1942/3573
DOI: 10.1063/1.468957
ISI #: A1995QZ02600052
ISSN: 0021-9606
Type: Journal Contribution
Appears in Collections: Research publications

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