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Chinese Physics, 2004, Vol. 13(12): 2053-2057    DOI: 10.1088/1009-1963/13/12/013
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

Spin polarization effect for Tcmolecule

Yan Shi-Ying (阎世英)ab, Zhu Zheng-He (朱正和)a
a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b Department of Physics, College of Science and Engineering, Qingdao University, Qingdao 266071, China
Abstract  Density functional method (DFT) (B3p86) of Gaussian98 has been used to optimize the structure of the Tc$_2$ molecule. The result shows that the ground state for Tc$_2$ molecule is an 11-multiple state and its electronic configuration is $^{11}$Σ$_{\rm g}^-$, which shows the spin polarization effect of Tc$_2$ molecule of a transition metal element for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions of higher energy states. So, that the ground state for Tc$_2$ molecule is an 11-multiple state is indicative of the spin polarization effect of Tc$_2$ molecule of a transition metal element: that is, there exist 10 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Tc$_2$ molecule is minimized. It can be concluded that the effect of parallel spin of the Tc$_2$ 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 $^{11}$Σ$_{\rm g}^-$ and other states of Tc$_2$ molecule are derived. Dissociation energy $D_{\rm e}$ for the ground state of $T_{\rm c2}$ molecule is 2.266eV, equilibrium bond length $R_{\rm e}$ is 0.2841nm, vibration frequency $\omega_{\rm e}$ is 178.52cm$^{-1}$. Its force constants $f_2$, $f_3$, and $f_4$ are 0.9200aJ$\cdot$nm$^{-2}$, --3.5700aJ$\cdot$nm$^{-3}$, 11.2748aJ$\cdot$nm$^{-4}$ respectively. The other spectroscopic data for the ground state of Tc$_2$ molecule $\omega_{\rm e}\chi_{\rm e}$, $B_{\rm e}$, $\alpha_{\rm e}$ are 0.5523cm$^{-1}$, 0.0426cm$^{-1}$, $1.6331\times10^{-4}$cm$^{-1}$ respectively.
Keywords:  Tc2      spin polarization      density functional theory      potential function  
Received:  18 May 2004      Revised:  23 August 2004      Accepted manuscript online: 
PACS:  31.15.E-  
  33.15.Fm (Bond strengths, dissociation energies)  
  33.15.Dj (Interatomic distances and angles)  
  33.15.Mt (Rotation, vibration, and vibration-rotation constants)  
  34.20.Gj (Intermolecular and atom-molecule potentials and forces)  

Cite this article: 

Yan Shi-Ying (阎世英), Zhu Zheng-He (朱正和) Spin polarization effect for Tcmolecule 2004 Chinese Physics 13 2053

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