Spin polarization effect for molecule Ta2

Density functional theory （DFT） （B3p86） has been used to optimize the structure of the molecule Ta2. The result shows that the ground state of molecule Ta2 is a 7-multiple state and its electronic configuration is ^7∑u^＋, which shows the spin polarization effect for molecule Ta2 of transition metal elements for the first time. Meanwhile, spin pollution has not been found because the wavefunction of the ground state does not mix with those of higher states. So, the fact that the ground state of molecule Ta2 is a 7-multiple state indicates a spin polarization effect of molecule Ta2 of the transition metal elements, i.e. there exist 6 parallel spin electrons and the non-conjugated electrons are greatest in number. These electrons occupy different space orbitals so that the energy of molecule Ta2 is minimized. It can be concluded that the effect of parallel spin of the molecule Ta2 is larger than the effect of the conjugated molecule, which is obviously related to the effect of d-electron delocalization. In addition, the Murrell-Sorbie potential functions with parameters for the ground state ^7∑u^＋ and other states of the molecule Ta2 are derived. The dissociation energy De, equilibrium bond length Re and vibration frequency we for the ground state of molecule Ta2 are 4.5513eV, 0.2433nm and 173.06cm^-1, respectively. Its force constants f2, f3 and f4 are 1.5965×10^2aJ.nm^-2, -6.4722×10^3aJ·nm^-3 and 29.4851×10^4aJ·nm^-4, respectively. Other spectroscopic data we xe, Be and αe for the ground state of Ta2 are 0.2078cm^-1, 0.0315 cm^-1 and 0.7858×10^-4 cm^-1, respectively.

Spin polarization effect for molecule Ta2

Density functional theory (DFT) (B3p86) has been used to optimize the structure of the molecule Ta$_2 $. The result shows that the ground state of molecule Ta$_2 $ is a 7-multiple state and its electronic configuration is $^{7}\Sigma _{u}^{ + }$, which shows the spin polarization effect for molecule Ta$_2 $ of transition metal elements for the first time. Meanwhile, spin pollution has not been found because the wavefunction of the ground state does not mix with those of higher states. So, the fact that the ground state of molecule Ta$_2 $ is a 7-multiple state indicates a spin polarization effect of molecule Ta$_2 $ of the transition metal elements, i.e. there exist 6 parallel spin electrons and the non-conjugated electrons are greatest in number. These electrons occupy different space orbitals so that the energy of molecule Ta$_2 $ is minimized. It can be concluded that the effect of parallel spin of the molecule Ta$_2$ is larger than the effect of the conjugated molecule, which is obviously related to the effect of d-electron delocalization. In addition, the Murrell--Sorbie potential functions with parameters for the ground state $^{7}\Sigma _{u}^{ + }$ and other states of the molecule Ta$_2$ are derived. The dissociation energy $D_\e$, equilibrium bond length $R_\e$ and vibration frequency $\omega_\e$ for the ground state of molecule Ta$_2$ are 4.5513eV, 0.2433\,nm and 173.06\,cm$^{-1}$, respectively. Its force constants $f_2$, $f_3$ and $f_4$ are 1.5965$\times $10$^{2}$aJ$\cdot$nm$^{-2}$, --6.4722$\times $10$^{3}$aJ$\cdot$nm$^{-3}$ and 29.4851$\times $10$^{4}$aJ$\cdot$nm$^{-4}$, respectively. Other spectroscopic data $\omega_{\e}$ $\chi_{\e}$, $B_{\e}$ and $\alpha_{\e}$ for the ground state of Ta$_2 $ are 0.2078\,cm$^{-1}$, 0.0315 cm$^{-1}$ and 0.7858$\times $ 10$^{-4}$\,cm$^{-1}$, respectively.