What is the structure of FeC5H6+?

Charles W. Bauschlicher, Mariona Sodupe

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7 Citas (Scopus)

Resumen

Calculations performed using both density functional theory (DFT) and the modified coupled-pair functional (MCPF) approach show that FeC5H6+ is more stable than HFeC5H5+ by about 10 kcal/mol. The ground state of FeC5H6+ is a quartet state derived from the 3d7 occupation of Fe+. For HFeC5H5+, the MCPF approach yields a sextet ground state while DFT yields a quartet; however, these two states are close in energy at both levels of theory. © 1995.
Idioma originalInglés
Páginas (desde-hasta)526-532
PublicaciónChemical Physics Letters
Volumen240
N.º5-6
DOI
EstadoPublicada - 7 jul 1995

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