Spin polarization effect for Cr2 molecule

doi:10.1088/1674-1056/17/8/028

Abstract

Abstract Density functional theory (DFT) (B3P86) of Gaussian 03 has been used to optimize the structure of the Cr

_{2}

molecule, a transition metal element molecule. The result shows that the ground state for the Cr

_{2}

molecule is a 13-multiple state, indicating that there exists a spin polarization effect in the Cr

_{2}

molecule. Meanwhile, we have not found any spin pollution because the wave function of the ground state does not mingle with wave functions of higher-energy states. So the ground state for Cr

_{2}

molecule being a 13-multiple state is indicative of spin polarization effect of the Cr

_{2}

molecule among transition metal elements, that is, there are 12 parallel spin electrons in the Cr

_{2}

molecule. The number of non-conjugated electrons is greatest. These electrons occupy different spatial orbitals so that the energy of the Cr

_{2}

molecule is minimized. It can be concluded that the effect of parallel spin in the Cr

_{2}

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 the Cr

_{2}

molecule are derived. The dissociation energy De for the ground state of the Cr

_{2}

molecule is 0.1034 eV, equilibrium bond length Re is 0.3396 nm, and vibration frequency

ω_{e}

is 73.81 cm

^{- 1}

. Its force constants

f_{2}

,

f_{3}

and

f_{4}

are 0.0835,

-

0.2831 and 0.3535 aJ

\cdot

nm

^{- 4}

respectively. The other spectroscopic data for the ground state of the Cr

_{2}

molecule

ω_{e} χ_{e}

,

B_{e}

and

α_{e}

are 1.2105, 0.0562 and 7.2938

\times 10^{- 4}

cm

^{- 1}

respectively.

Keywords: Cr

_{2}

spin polarization density functional theory potential function

Received: 04 November 2007
Revised: 25 January 2008
Accepted manuscript online:

PACS:	31.15.E-
	33.15.Bh	(General molecular conformation and symmetry; stereochemistry)
	33.15.Dj	(Interatomic distances and angles)
	33.15.Fm	(Bond strengths, dissociation energies)
	33.15.Mt	(Rotation, vibration, and vibration-rotation constants)
	33.20.Tp	(Vibrational analysis)

Fund: Project supported by the National Natural Science Foundation of China (Grant No 10647136).

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Yan Shi-Ying(阎世英) Spin polarization effect for Cr₂ molecule 2008 Chin. Phys. B 17 2925

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Spin polarization effect for Cr₂ molecule