Spin polarization effect for Os2 molecule

Density functional Theory （DFT） （B3p86） of Gaussian03 has been used to optimize the structure of Os2 molecule. The result shows that the ground state for Os2 molecule is 9-multiple state and its electronic configuration is ^9∑^＋g, which shows spin polarization effect of Os2 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, the fact that the ground state for Os2 molecule is a 9-multiple state is indicative of spin polarization effect of Os2 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 Os2 molecule is minimized. It can be concluded that the effect of parallel spin of Os2 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 ^9∑^＋g and other states of Os2 molecule are derived. Dissociation energy De for the ground state of Os2 molecule is 3.3971eV, equilibrium bond length Re is 0.2403nm, vibration frequency ωe is 235.32cm^-1. Its force constants f2, f3, and f4 are 3.1032×10^2aJ·nm^-2, -14.3425×10^3aJ·nm^-3 and 50.5792×10^4aJ·nm^-4 respectively. The other spectroscopic data for the ground state of Os2 molecule ωexe, Be and ae are 0.4277cm^- 1, 0.0307cm^- 1 and 0.6491 × 10^-4cm^-1 respectively.

Spin polarization effect for Os2 molecule

Density functional Theory (DFT) (B3p86) of Gaussian03 has been used to optimize the structure of Os$_2$ molecule. The result shows that the ground state for Os$_2$ molecule is 9-multiple state and its electronic configuration is $^{9}\Sigma _{\rm g}^{+}$, which shows spin polarization effect of Os$_2$ 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, the fact that the ground state for Os$_2$ molecule is a 9-multiple state is indicative of spin polarization effect of Os$_2$ 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 Os$_2$ molecule is minimized. It can be concluded that the effect of parallel spin of Os$_2$ 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 $^{9}\Sigma _{\rm g}^{+}$ and other states of Os$_2$ molecule are derived. Dissociation energy $D_\e$ for the ground state of Os$_2$ molecule is 3.3971eV, equilibrium bond length Re is 0.2403nm, vibration frequency $\omega _\e $ is 235.32cm$^{-1}$. Its force constants $f_2$, $f_3$, and $f_4$ are 3.1032$\times $10$^{2}$aJ$\cdot$nm$^{-2}$, $-14.3425\times $10$^{3}$aJ$\cdot$nm$^{-3}$ and 50.5792$\times $10$^{4}$aJ$\cdot$nm$^{-4 }$ respectively. The other spectroscopic data for the ground state of Os$_2$ molecule $\omega_{\e}\chi_{\e}$, $B_{\e}$ and $\alpha_{\e}$ are 0.4277cm$^{-1}$, 0.0307cm$^{-1}$ and 0.6491$\times $ 10$^{-4}$cm$^{-1}$ respectively.