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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 | Source: | 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. | Document URI: | http://hdl.handle.net/1942/3573 | DOI: | 10.1063/1.468957 | ISI #: | A1995QZ02600052 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
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