Atoms-in-Molecules Dual Parameter Analysis of Weak to Strong Interactions:Behaviors of Electronic Energy Densities versus Laplacian of Electron Densities at Bond Critical Points

Waro Nakanishi; Satoko Hayashi; Kenji Narahara

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Atoms-in-Molecules Dual Parameter Analysis of Weak to Strong Interactions:Behaviors of Electronic Energy Densities versus Laplacian of Electron Densities at Bond Critical Points

机译：弱至强相互作用的分子中原子双参数分析：键临界点处电子能量密度与电子密度的拉普拉斯行为

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AIM dual parameter analysis is proposed for the better understanding of weak to strong interactions:Total electron energy densities(H_b(r_c))are plotted versus Laplacian of electron densities(DELTA_(rho b)(r_c))at bond critical points(BCPs).Interactions examined in this work are those in van der Waals adducts,hydrogen bonded complexes,molecular complexes and hypervalent adducts through charge transfer(CT)interactions,and some classical covalent bonds.Data calculated at BCPs for the optimized distances(r_o),together with r_o-0.1 A,r_o+0.1 A,and r_o+0.2 A,are employed for the plots.The plots of H_b(r_c)versus DELTA_(rho b)(r_c)start from near origin(H_b(r_c)=DELTA_(rho b)(r_c)=0)and turn to the right drawing a helical stream as a whole.The helical nature is demonstrated to be controlled by the relative magnitudes of kinetic energy densities(Gb(r_c))and potential energy densities(V_b(r_c)),where G_b(r_c)+V_b(r_c)=H_b(r_c).Requirements for the data to appear in the specified quadrant are clarified.Points corresponding to the data will appear in the first quadrant(DELTA_(rho b)(r_c)>0 and H_b(r_c)>0)when-Vb(r_c)0 and H_b(r_c)<0)if-(1/2)V_b(r_c)0).The physical meanings of the plots proposed in this work are also considered.The helical nature of the interactions in the plots helps us to understand the interactions in a unified way.

机译：提出了AIM双参数分析方法，以更好地理解弱至强相互作用：在键合临界点（BCP）上绘制了总电子能量密度（H_b（r_c））与电子密度的拉普拉斯算子（DELTA_（rho b）（r_c））本文研究的相互作用是范德华加合物，氢键配合物，分子配合物和高价加合物中通过电荷转移（CT）相互作用以及一些经典的共价键的相互作用。在BCP处计算的最佳距离（r_o）一起的数据使用r_o-0.1 A，r_o + 0.1 A和r_o + 0.2 A的图.H_b（r_c）与DELTA_（rho b）（r_c）的图从近原点开始（H_b（r_c）= DELTA_ （rho b）（r_c）= 0），然后向右绘制一个整体的螺旋流。螺旋性质证明是由动能密度（Gb（r_c））和势能密度（ V_b（r_c）），其中G_b（r_c）+ V_b（r_c）= H_b（r_c）。要出现在指定象限中的数据是c当-Vb（r_c） 0和H_b（r_c）> 0）中，它们在第四象限中下降（DELTA_（rho b）（r_c）> 0且H_b（r_c）<0）if-（1/2）V_b（r_c） 0）。还考虑了本文中提出的图的物理含义。图中相互作用的螺旋性质有助于我们以统一的方式理解相互作用。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第51期|共7页
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Waro Nakanishi; Satoko Hayashi; Kenji Narahara;
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Atoms-in-Molecules Dual Parameter Analysis of Weak to Strong Interactions:Behaviors of Electronic Energy Densities versus Laplacian of Electron Densities at Bond Critical Points

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