Spin Polarization Effect for Molecule Fe_(2)  

作　　者：炎正馨[1] 谢安东[1] 阎世英[2] 胡栋[3] 杨向东[1] 

机构地区：[1]四川大学原子分子物理研究所,成都610065 [2]四川大大学原子分子物理研究所,成都610065 [3]中物院流体物理研究所冲击波物理与爆轰物理实验室,绵阳621900

出　　处：《Chinese Journal of Chemical Physics》2006年第2期149-151,共3页化学物理学报（英文）

基　　金：This work was supported by the National Natural Science Foundation of China （No. 10574096） ;the Research Fund for the Doctoral Program of High Education （No. 20050610010）.

摘　　要：Density functional method （B3p86） was used to optimize the structure of the molecule Fe2. The result showed that the ground electronic state for the molecule Fe2 is nonet state instead of septet state, which indicates that there is a spin polarization effect in the molecule Fe2, i.e., in which there are 8 parallel spin electrons.In this case, the number of the unpaired d-orbit electrons is the largest, and these electrons occupy different spatial orbitals so that the energy of the molecule Fe2 is minimized. Meanwhile, the spin pollution was not found because the wave functions of the ground state do not mix with those of the higher energy states. In addition, the Murrell-Sorbie potential functions with the parameters for the ground electronic state and other exited electronic states of the molecule Fe2 were derived. The dissociation energy, equilibrium bond length and the vibration frequency for the ground electronic state of the molecule Fe2 are 3.5522 eV, 0.2137 nm and 292.914 cm^-1, respectively. Its force constants f2, f3 and f4 are 1.4115×1^02 a J/nm^2, -37.1751×103^aJ/nm^3 and 98.7596× 10^4 a J/nm^4, respectively. The other spectroscopic parameters ωexe, Be and αe for the ground electronic state of Fe2 are 0.3522, 0.0345 and 0.4963× 10^-4 cm^-1, respectively.

关 键 词：FE2 Spin polarization Density functional theory Potential function 

分 类 号：O561.1[理学—原子与分子物理] TM265[理学—物理]