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|Title: ||Accurate ab initio total atomization energies of the Cn clusters (n=2–10)|
|Authors: ||MARTIN, Jan|
|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.|
|ISI #: ||A1995QZ02600052|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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