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
Link To Document :
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