范德华作用的量子化学研究.pdf

Journal of Advances in Physical Chemistry 物理化学进展, 2013, 2, 21-26 /10.12677/japc.2013.22004 Published Online May 2013 (/journal/japc.html) Quantum Chemical Study of the Role of the van der Waals Interaction (1) Guangyao Zhou China Zhongshan Yajule Saina Lake, Zhongshan Email:163.com Received: Feb. 19th th th , 2013; revised: Mar. 4 , 2013; accepted: Mar. 19 , 2013 Copyright © 2013 Guangyao Zhou. This is an open access article distributed under the Creative Commons Attribution License, which permits unre- stricted use, distribution, and reproduction in any medium, provided the original work is properly cited. Abstract: In this paper, coupled-cluster CCSD/aug-cc-pVTz and related quantum chemistry methods are employed to calculate rare gas molecules and plot figures of electron density differences, the nature and formation mechanism of van der Waals interaction are interpreted graphically. We propose a quantum chemistry picture for van der Waals interac- tion: In the process of the collision of paired electron cloud of atoms or molecules, electron cloud balls deform due to Pauli repulsion effect, and a certain degree of electron avoidance as well as electron sharing are formed. The van der Waals force is the consequence of the equilibrium between the attraction and repulsion. We believe that the nature of van der Waals effect is acting of wavefunction, which results in the internuclear shared electron, so van der Waals ef- fect can also be seen as a kind of chemical force. Keywords: Quantum Chemistry; van der Waals Interaction; Electron Density Difference; Rare Gas 范德华作用的量子化学研究(一) 周光耀