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键矩 相关科技名词
- 库仑能Coulombic energy
- 电荷转移能charge transfer energy
- 交换极化exchange polarization
- 交换排斥exchange repulsion
- 精细结构fine structure
- 超精细结构hyperfine structure
- 半经验分子轨道法semiempirical molecular orbital method
- 马利肯布居数分析Mulliken's population analysis
- 多组态自洽场理论multiconfiguration self-consistent field theory;MC-SCF
- 改进的间略微分重叠法modified INDO;MINDO
- PPP法Parisier-Parr-Pople method;PPP
- Xα多重散射波自洽场法self-consistent field scattered wave Xα method;SCF-SW-Xα
- 价层电子对推斥理论valence-shell electron pair repulsion theory;VSEPR
- 伍德沃德-霍夫曼规则Woodward-Hoffmann's rule
- 忽略双原子微分重叠法neglect of diatomic differential overlap method;NDDO
- 赫尔曼-费恩曼定理Hellmann-Feynman theorem
- 库普曼斯定理Koopmans' theorem
- 密度矩阵density matrix
- 一阶约化密度矩阵first order reduced density matrix
- 二阶约化密度矩阵second order reduced density matrix
- 密度算符density operator
- 密度函数density function
- 密度泛函理论density functional theory
- N可表示性N-representability
- 投影算符projection operator
- 动态相关dynamical correlation
- 费米穴Fermi hole
- 库仑穴Coulomb hole
- 微扰理论perturbation theory
- 布里渊定理Brillouin theorem
- 对称性匹配组态symmetry-adapted configuration
- 对称性匹配基symmetry-adapted basis
- 自旋匹配组态spin-adapted configuration
- 孪函数geminal function
- 浮动球高斯函数floating spherical Gaussian function;FSGO
- 广义价键法generalized valence bond method
- 极化函数polarization function
- 对称轨道symmetry orbital
- 群轨道group orbital
- 虚[空]轨道virtual orbital
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