MersV1, France, Analysis, bibRecord, 000183

Description of carbo-oxocarbons and assessment of exchange-correlation functionals for the DFT description of carbo-mers.

Identifieur interne : 000183 ( France/Analysis ); précédent : 000182; suivant : 000184

Description 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 Chauvin

Source :

The journal of physical chemistry. A [ 1089-5639 ] ; 2007.

RBID : pubmed:17201396

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

Affiliations:

France

Links to Exploration step

pubmed:17201396

Le document en format XML

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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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Description of carbo-oxocarbons and assessment of exchange-correlation functionals for the DFT description of carbo-mers.

Description of carbo-oxocarbons and assessment of exchange-correlation functionals for the DFT description of carbo-mers.

Source :

Abstract

Links toward previous steps (curation, corpus...)

Links to Exploration step

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri

Pour générer des pages wiki

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