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Spin polarization effect for Fe2 molecule
阎世英, 朱正和
2006 (7):
1517-1521.
doi: 10.1088/1009-1963/15/7/023
摘要
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This paper uses the density functional theory (DFT)(B3p86) of Gaussian03 to
optimize the structure of Fe2 molecule. The result shows that the ground state
for Fe2 molecule is a 9-multiple state, which shows spin polarization effect of
Fe2 molecule of transition metal elements for the first time. Meanwhile, we have
not found any spin pollution because the wavefunction of the ground state does not
mingle with wavefunctions with higher energy states. So, that the ground state for
Fe2 molecule is a 9-multiple state is indicative of the spin polarization effect
of Fe2 molecule of transition metal elements. That is, there exist 8 parallel
spin electrons. The non-conjugated electron is greatest in number. These electrons
occupy different spacious tracks, so that the energy of the Fe2 molecule is
minimized. It can be concluded that the effect of parallel spin of the Fe2
molecule is larger than the effect of the conjugated molecule, which is obviously
related to the effect of electron d delocalization. In addition, the Murrell--Sorbie
potential functions with the parameters for the ground state and other states of
Fe2 molecule are derived. Dissociation energy De for the ground state of
Fe2 molecule is 2.8586ev, equilibrium bond length Re is 0.2124nm, vibration
frequency \omega e is 336.38,cm-1. Its force constants f2, f3,and f4 are 1.8615aJ\cdotnm-2, --8.6704aJ\cdotnm-3,
29.1676aJ\cdotnm-4 respectively. The other spectroscopic data for the ground
state of Fe2 molecule \omegae \chie, Be, \alphae are 1.5461,cm-1, 0.1339,cm-1,7.3428×10-4,cm-1 respectively.
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