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原子-键电负性均衡方法(ABEEM)是以密度泛函理论(DFT)和电负性均衡原理为基础发展而来,它明确地考虑了化学键是不引入任何实验数据的带纯理论性和计算的方法.使用统一标准并具有代表性和全面性地选择了200多个模型分子,利用可得到较准确结构的MP2/6-31G 优化结构,HF/STO-3G单点计算得到Mulliken重叠布居,再用最小二乘法拟合得到许多主族元素在分子体系中的诸原子(包括单、双和叁键等不同成键状态)和化学键的ABEEM参数.所得到的原子的价态电负性可与已提出的其他电负性标度相比拟,计算CO得到的电荷负端为C(与从头计算的结果相反),结果与实验相符,且原子电荷的正负不完全由原子电负性决定.
The atomic-bond electronegativity equalization method (ABEEM), which is based on the principles of density functional theory (DFT) and electronegativity equalization, explicitly considers that the chemical bond is purely theoretical and does not introduce any experimental data Calculation method.Using a unified standard and representative and comprehensive selection of more than 200 model molecules, with more accurate structure MP2 / 6-31G optimized structure, HF / STO-3G single-point calculation Mulliken overlap cloth Habitat, and then use the least squares method fitting many main elements in the molecular system of atoms (including single, double and triple bond and other bonding state) and chemical bond ABEEM parameters. The resulting atom valence electronegativity The property can be compared with other electronegativity scales that have been proposed. The negative charge end of CO is calculated as C (contrary to the result of ab initio calculation), and the result agrees with the experiment. And the positive and negative of the atomic charge are not completely controlled by the atomic electronegativity Sexual decisions.