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Spin Polarization Effect of Ni2 Molecule
Yan Shiying*,Zhu Zhenghe
Author NameAffiliationE-mail
Yan Shiying* Institute of Atomic and Molecular PhysicsSichuan UniversityChengdu 610065 Physies of DepartmentColloge of Science and Engineering Qingdao UniversityQingdao 266071 ysy5954418@163.com 
Zhu Zhenghe Institute of Atomic and Molecular PhysicsSichuan UniversityChengdu 610065  
Abstract:
The density functional(B3P86)method has been used to optimize the structure of Ni2 molecule. Results show that the ground state for Ni2 molecule is 5 multiple state,not 1 multiple state and 3 multiple state the literatures concluded. That shows the spin polarization effect of Ni2 molecule of transition metal elements for the first time. They take 1 multiple state and 3 multiple state as the ground state of the Ni2 molecule because the minimal energy value of 1 multiple state,3 multiple state and 5 multiple state of Ni2 molecule are very close to each other. Meanwhile,we have not found out any spin pollution and the ground state wave function doesn't mingle with wave function with higher energy state. The result shows that the ground state for Ni2 molecule is 5 multiple state,which shows the spin polarization effect of Ni2 molecule of transition metal elements. That is,there exist 4 parallel spin electrons,at this time;the number of the non-conjugated electron is the most. These electrons occupy different spacious tracks so that the energy of Ni2 molecule reduces to the minimum. It shows that the effect of parallel spin of Ni2 molecule is larger than the effect of the conjugated molecule. It is obviously related to the effect of electron d delocalization. The Murrell-Sorbie potential function with the parameters for ground state for Ni2 molecule are also derived. Dissociation energy of the ground state Ni2 molecule is 1.835 eV,the equilibrium bond length is 0.2243 nm,and the vibration frequency is 262. 35 cm-1 . The force constants f2,f3 and f4 are 1.1901 aJ / nm2,-5.8723 aJ/nm3,21.2505 aJ/nm4 respectively.
Key words:  Ni2,Spin polarization,Density functional theory,Potential function
FundProject:
Ni2分子的自旋极化效应
阎世英*,朱正和
摘要:
采用Gaussian98 程序中B3P86 密度泛函(DFT)方法,对Ni2分子进行了优化,得到该分子基态为5重态,并且首次发现了过渡金属中Ni2分子存在自旋极化效应. 计算得到了该分子的力学常数、光谱数据及势能函数. 计算结果表明:该分子基态离解能为1.835 eV,平衡键长为0. 2243 nm,谐振频率为262.35 cm-1,二阶、三阶、四阶力学常数分别为1.1901 aJ/nm2、-5.8723 aJ/nm3 及21.2515 aJ/nm4,得到了Ni2分子的Murrell-Sorbie 势能函
关键词:  Ni2  自旋极化  密度泛函  势能函数
DOI:10.1088/1674-0068/17/3/249-252
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