范德华作用的量子化学研究(三)

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 methodCCSD/aug-cc-pVTZ is employed to calculate a few van der Waals (vdW)systems, including dimer of hydrogen molecule, hydrogen-helium andhydrogen-neon complexes. The corresponding electronicdensity difference and graphics are also plotted. Based on the analysis of thegraphs, it is suggested that the essence of intermolecular vdW interaction isthe electron sharing between the interacting molecules under the repulsion and restrictionof paired electrons, exhibiting the equilibrium between the repulsion andattraction of paired electrons, and showing directionality and saturation. vdWinteraction is a kind of chemical effect accompanied by electron transfer,which satisfies equalization principle of electronegativity.