1)  Hartree-Fock
Hartree-Fock
1.
Adsorption process and desorption process of OH- on Si(100)surface were analyzed using Hartree-Fock module in Gaussian 98 package.
利用高斯98中的Hartree-Fock(HF)方法研究了OH-与Si(100)面的吸附和脱附作用机理,计算了OH-在Si(100)面三种(顶位,桥位,穴位)典型吸附位的吸附反应势能曲线,在每个吸附位上根据空间位阻最小和最佳成键方向考虑了OH-垂直进攻和倾斜进攻。
2.
The Hartree-Fock method and density functional theory have been employed to investigate electronic structures of EMIM+ (1-ethyl-3-methylimidazolium + ) , PF6- , EMIM+ -PF6- pairs.
采用Hartree-Fock和密度泛函理论方法研究1-乙基-3-甲基咪唑阳离子(EMIM+)、PF6-、EMIM+-PF6-离子对。
3.
Various possible structures of Adenine-Thymine-Water hydrogen-bond complexes were opti- mized at Hartree-Fock/6-31G* level, and the binding energies of these complexes were also calculated at DFT PBE/6-311++G(3d, 3p) level.
利用Hartree-Fock方法,选取6-31G*基组对Adenine-Thymine-Water氢键复合物可能存在的构型进行了优化,然后用DFTPBE方法,选取6-311++G(3d,3p)基组对复合物的结合能进行计算,结果表明水与DNA中配对碱基的相互作用,不会显著影响碱基对的稳定性,水的存在使得碱基对的扭转构型更接近真实DNA中碱基对的螺旋状结构。
2)  Hartree-Fock
Hartree-Fock方法
1.
The Hartree-Fock method has been employed to investigate electronic structures and energy of EMIM~(+)(1-ethyl-3-methylimidazolium~(+)),InCl_4~,and EMIM~(+)-InCl_4~-pairs.
采用Hartree-Fock方法比较研究了1-乙基-3-甲基咪唑阳离子(EMIM+),InCl4-和EMIM+-InCl4-离子对的能量和电子性质。
3)  Hartree-Fock
哈特里-福克
4)  Hartree–Fock
从头算理论
5)  Hartree-Fock(HF)
Hartree-Fock（HF）
6)  Hartree-Fock model
Hartree-Fock模型
参考词条
补充资料：Hartree-Fock limit
分子式：
CAS号：

性质： 在非相对论近似、玻恩-奥本海默近似和单电子近似下，严格求解定态薛定谔方程所得到的体系能量称为哈特里-福克极限。

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