期刊
JOURNAL OF CHEMICAL PHYSICS
卷 134, 期 6, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.3537797
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资金
- Deutsche Forschungsgemeinschaft [SFB/TR49]
- Beilstein Institut Frankfurt/Main
- City Solar AG Bad Kreuznach
- Fonds der Chemischen Industrie
- Spanish Ministry of Science and Innovation [RYC2008-03216]
- Fondo Social Europeo
- MCyT
- Volkwagen Foundation
We present a detailed theoretical investigation on the dissociation energy of CuO+, carried out by means of coupled cluster theory, the multireference averaged coupled pair functional (MR-ACPF) approach, diffusion quantum Monte Carlo (DMC), and density functional theory (DFT). At the respective extrapolated basis set limits, most post-Hartree-Fock approaches agree within a narrow error margin on a D-e value of 26.0 kcal mol(-1) [coupled-cluster singles and doubles level augmented by perturbative triples corrections, CCSD(T)], 25.8 kcal mol(-1) (CCSDTQ via the high accuracy extrapolated ab initio thermochemistry protocol), and 25.6 kcal mol(-1) (DMC), which is encouraging in view of the disaccording data published thus far. The configuration-interaction based MR-ACPF expansion, which includes single and double excitations only, gives a slightly lower value of 24.1 kcal mol(-1), indicating that large basis sets and triple excitation patterns are necessary ingredients for a quantitative assessment. Our best estimate for D-0 at the CCSD(T) level is 25.3 kcal mol(-1), which is somewhat lower than the latest experimental value (D-0 = 31.1 +/- 2.8 kcal mol(-1); reported by the Armentrout group) [Int. J. Mass Spectrom. 182/183, 99 (1999)]. These highly correlated methods are, however, computationally very demanding, and the results are therefore supplemented with those of more affordable DFT calculations. If used in combination with moderately-sized basis sets, the M05 and M06 hybrid functionals turn out to be promising candidates for studies on much larger systems containing a [CuO](+) core. (C) 2011 American Institute of Physics. [doi:10.1063/1.3537797]
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