论文标题
从量子炼金术到Hammett方程：来自原子能分配的共价键
From quantum alchemy to Hammett's equation: Covalent bonding from atomic energy partitioning
论文作者
论文摘要
我们提出了一个直观和一般的分析近似值，该近似估计参与原子之间共价单键和双重键的能量，其各自的核电指控只有三个参数，$ [{e_ \ text {ab} {ab} \ ab ab y a -b z__ \ z__ \ text {a} a} a} z__ \ text Z_ \ text {b} + c {b} + c（z__} z_ \ text {b}^{7/3}）}] $。表达模型的功能形式模型参与原子A和B之间的炼金原子能分解。在校准后，获得了相同的$ P $ block元素，由同一行中的$ 2 \ le n \ le 4 $在周期桌上获得相同的$ p $ block元素。可以通过简单公式获得相应的键能变化，因为c替代了原子B。尽管具有不同的功能形式和来源，但我们的模型与鲍林众所周知的电负性模型一样简单而准确。分析表明，该模型在共价键上对核电量变化的响应接近线性 - 这与Hammett方程一致。
We present an intuitive and general analytical approximation estimating the energy of covalent single and double bonds between participating atoms in terms of their respective nuclear charges with just three parameters, $[{E_\text{AB} \approx a - b Z_\text{A} Z_\text{B} + c (Z_\text{A}^{7/3} + Z_\text{B}^{7/3})}]$. The functional form of our expression models an alchemical atomic energy decomposition between participating atoms A and B. After calibration, reasonably accurate bond energy estimates are obtained for hydrogen-saturated diatomics composed of $p$-block elements coming from the same row $2\le n\le 4$ in the periodic table. Corresponding changes in bond energies due to substitution of atom B by C can be obtained via simple formulas. While being of different functional form and origin, our model is as simple and accurate as Pauling's well-known electronegativity model. Analysis indicates that the model's response in covalent bonding to variation in nuclear charge is near-linear -- which is consistent with Hammett's equation.
