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 language | English |
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Pages (from-to) | 526-532 |
Journal | Chemical Physics Letters |
Volume | 240 |
Issue number | 5-6 |
DOIs | |
Publication status | Published - 7 Jul 1995 |