Description of carbo-oxocarbons and assessment of exchange-correlation functionals for the DFT description of carbo-mers.
Identifieur interne : 002B66 ( Main/Curation ); précédent : 002B65; suivant : 002B67Description of carbo-oxocarbons and assessment of exchange-correlation functionals for the DFT description of carbo-mers.
Auteurs : Christine Lepetit [France] ; Henry Chermette ; Mickaël Gicquel ; Jean-Louis Heully ; Remi ChauvinSource :
- The journal of physical chemistry. A [ 1089-5639 ] ; 2007.
Abstract
Mono- and polycyclic valence isomers of carbo-[3]oxocarbon C(9)O(3) and carbo-[5]oxocarbon C(15)O(5) have been characterized on the singlet spin state potential energy surface. By contrast to their geometry, their relative stability is highly sensitive to the calculation level. The performance of LDA, GGA, meta-GGA, and hybrid functionals is compared to that of HF, post-HF, and multiconfigurational calculations. The results obtained for C(9)O(3) are compared to those obtained for hydrocarbon analogues such as &[3]pericyclyne C9(H2)3 and carbo-[3]radialene C9(CH2)3 and are analyzed on the basis of an energy decomposition scheme. The respective role of the exchange and correlation counterparts of the functional in the discrepancy of the results is discussed.
DOI: 10.1021/jp064066d
PubMed: 17201396
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<front><div type="abstract" xml:lang="en">Mono- and polycyclic valence isomers of carbo-[3]oxocarbon C(9)O(3) and carbo-[5]oxocarbon C(15)O(5) have been characterized on the singlet spin state potential energy surface. By contrast to their geometry, their relative stability is highly sensitive to the calculation level. The performance of LDA, GGA, meta-GGA, and hybrid functionals is compared to that of HF, post-HF, and multiconfigurational calculations. The results obtained for C(9)O(3) are compared to those obtained for hydrocarbon analogues such as &[3]pericyclyne C9(H2)3 and carbo-[3]radialene C9(CH2)3 and are analyzed on the basis of an energy decomposition scheme. The respective role of the exchange and correlation counterparts of the functional in the discrepancy of the results is discussed.</div>
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