Title of article
What is the structure of FeC5H6+?
Author/Authors
Bauschlicher Jr.، نويسنده , , Charles W. and Sodupe، نويسنده , , Mariona، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1995
Pages
7
From page
526
To page
532
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.
Journal title
Chemical Physics Letters
Serial Year
1995
Journal title
Chemical Physics Letters
Record number
1774214
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