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Complexes in the Photocatalytic Reaction of CO(2) and H(2)O: Theoretical Studies

Complexes (H(2)O/CO(2), e–(H(2)O/CO(2)) and h(+)–(H(2)O/CO(2))) in the reaction system of CO(2) photoreduction with H(2)O were researched by B3LYP and MP2 methods along with natural bond orbital (NBO) analysis. Geometries of these complexes were optimized and frequencies analysis performed. H(2)O/CO...

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Detalles Bibliográficos
Autores principales:	Luo, Dongmei, Zhang, Ning, Hong, Sanguo, Wu, Huanwen, Liu, Zhihua
Formato:	Texto
Lenguaje:	English
Publicado:	Molecular Diversity Preservation International (MDPI) 2010
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2996739/ https://www.ncbi.nlm.nih.gov/pubmed/21152274 http://dx.doi.org/10.3390/ijms11082792

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