a Department of Physics, College of Jinggangshan, Ji'an 343009, China; b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
Abstract 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 $D_{\rm e}$, equilibrium bond length $R_{\rm e}$ and vibration frequency $\omega_{\rm e}$ 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 $\omega_{\rm e}$ $\chi_{\rm e}$, $B_{\rm e}$ and $\alpha_{\rm e}$ 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.
Received: 10 July 2005
Revised: 10 October 2005
Accepted manuscript online:
(Theory of electronic structure, electronic transitions, and chemical binding)
Fund: Project supported by the National Natural Science Foundation of China (Grant No 10376022), by the Scientific Project of Jiangxi Eduction Departments of China, and by the Research Funds of College of Jinggangshan.
Cite this article:
Xie An-Dong (谢安东) Spin polarization effect for molecule Ta2 2006 Chinese Physics 15 324
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
