范德华作用的量子化学研究(三)

Quantum Chemical Study of the Role of the Van Der Waals Interaction (3)

摘要: 本文用量子化学耦合簇CCSD/aug-cc-pVTz方法，计算了一些分子间范德华作用体系：氢分子二聚体，氢分子与氦、氖。并作了相应的电子密度差及图形。通过对图形分析，认为分子间范德华作用是在分子双方配对电子互斥、制约之下形成的电子共享，是配对电子互斥与电子共享吸引所形成的平衡，是有方向性和饱和性的，是一种化学作用。其中伴随着的电子转移，符合电负性均衡原理。 In this article, the coupled-cluster method CCSD/aug-cc-pVTZ is employed to calculate a few van der Waals (vdW) systems, including dimer of hydrogen molecule, hydrogen-helium and hydrogen-neon complexes. The corresponding electronic density difference and graphics are also plotted. Based on the analysis of the graphs, it is suggested that the essence of intermolecular vdW interaction is the electron sharing between the interacting molecules under the repulsion and restriction of paired electrons, exhibiting the equilibrium between the repulsion and attraction of paired electrons, and showing directionality and saturation. vdW interaction is a kind of chemical effect accompanied by electron transfer, which satisfies equalization principle of electronegativity.