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Spin Polarization Effect for Molecule Fe2
Zheng-xin Yan ,An-dong Xie ,Shi-ying Yan ,Jin-he Wu ,Dong Hu ,Xiang-dong Yang*
Author NameAffiliationE-mail
Zheng-xin Yan Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, CAEP, Mianyang 621900, China  
An-dong Xie Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China  
Shi-ying Yan Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China  
Jin-he Wu   
Dong Hu Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, CAEP, Mianyang 621900, China  
Xiang-dong Yang* Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China xdyang@scu.edu.cn  
Abstract:
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 1.4115×102 a J/nm2, -37.1751×103aJ/nm3 and 98.7596× 104 a J/nm4, 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.
Key words:  Fe2, Spin polarization, Density functional theory, Potential function
FundProject:
铁分子Fe2的自旋极化效应
炎正馨,谢安东,阎世英,Jin-he Wu ,胡栋,杨向东*
摘要:
采用密度泛函方法(B3P86)对Fe2分子结构进行了优化.计算结果中未观察到自旋污染,基态波函数与高态波函数并未混杂,结果表明,Fe2中有8个未配对电子,这些电子空间分布不同和自旋平行产生的自旋极化效应,使Fe2能量最低.计算结果表明,Fe2分子的基态是9∑+g,并非7△u,进而表明Fe2的自旋平行效应比电子自旋配对效应要强.计算得到该分子基态的二阶、三阶和四阶力常数分别为1.4115×10-2aJ/nm2、-37.1751×103 aJ/nm3和98.7596×104 aJ/nm4;光谱数据ωexe、B
关键词:  Fe2  自旋极化效应  密度泛函  Murrel-Sorbie势能函数
DOI:10.1360/cjcp2006.19(2).149.3
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