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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Relationship between the Critical Points Found by the Electron Localization Function and Atoms in Molecules Approaches in Adducts with Hydrogen Bonds
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Relationship between the Critical Points Found by the Electron Localization Function and Atoms in Molecules Approaches in Adducts with Hydrogen Bonds

机译：氢键加合物中电子定位功能发现的临界点与分子途径中的原子之间的关系

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摘要

In this work,11 adducts with hydrogen bonds were studied by using the B3LYP exchange-correlation functional of the Kohn-Sham approach and the Moller-Plesset second-order perturbation theory MP2.With both approaches,the geometry of each adduct was optimized with the aug-cc-pVTZ basis set.The binding energies of the considered systems,found by the MP2 method,range from 1.2 to 8.3 kcal/mol.By using the atoms in molecules(ATM)analysis and the electron localization function(ELF)we found that the critical points positions characteristic of hydrogen bonds obtained by AIM and ELF are very similar each other.Besides,we found a linear correlation between the critical points positions found by AIM and those obtained by ELF with the B3LYP method and also with the MP2 method.The slope of such a linear relationship was close to 1 and the y-intercept close to 0.
机译：在这项工作中，通过使用Kohn-Sham方法的B3LYP交换相关函数和Moller-Plesset二级扰动理论MP2，研究了11个具有氢键的加合物。通过MP2方法发现的所考虑系统的结合能范围为1.2至8.3 kcal / mol。通过使用分子中的原子（ATM）分析和电子定位功能（ELF），我们得到了aug-cc-pVTZ基集。发现通过AIM和ELF获得的氢键的临界点位置彼此非常相似。此外，我们发现AIM发现的临界点位置与通过B3LYP方法和MP2通过ELF获得的临界点位置之间存在线性关系。这种线性关系的斜率接近1，y轴截距接近0。

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