What is the structure of FeC5H6+?

Charles W. Bauschlicher, Mariona Sodupe

Research output: Contribution to journalArticleResearchpeer-review

7 Citations (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)526-532
JournalChemical Physics Letters
Volume240
Issue number5-6
DOIs
Publication statusPublished - 7 Jul 1995

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