van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interac
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ORIGINAL PAPER
van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions Tian Lu 1
&
Qinxue Chen 1
Received: 22 April 2020 / Accepted: 18 October 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract Electrostatics and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other species, while the role of vdW potential was less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its implementation details, and demonstrate its important practical values by several examples. We hope this work can arouse researchers’ attention to the vdW potential and promote its application in the studies of weak interactions. Calculation, visualization, and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn (http://sobereva.com/multiwfn). Keywords Vvan der Waals . Electrostatic potential . Multiwfn . Intermolecular interaction . Adsorption . Cyclo[18]carbon
Introduction In molecular complexes, classical electrostatic interaction usually plays a dominant role of binding when the interacting molecules are polar, and it is also able to control intermolecular relative orientation even if the molecules are nonpolar [1]. The electrostatic potential (ESP) [2, 3] is a very important real space function that frequently employed in literatures [4–8] in exhibiting possible electrostatic interaction between a molecule and environmental molecules. As argued by Clark and coworkers from the viewpoint of the famous Hellmann-Feynman theorem, the driving force of intermolecular binding is essentially Coulombic (or electrostatic) [9, 10]. However, since van der Waals (vdW) interaction shows a very different behavior from the classical electrostatic interaction, they are usually treated separately in computational chemistry researches [11]. The vdW interaction is known to consist of two parts, namely exchange-repulsion and dispersion attraction [12], the contribution from the latter to intermolecular binding can even be much greater than that from classical electrostatic interaction when the polarity of * Tian Lu [email protected]
the interacting molecules is low [1, 13]. Despite the key role played by the vdW component in the intermolecular interactions, at present, there is no real space function similar to the ESP to intuitively exhibit the vdW interaction between a molecule and surrounding environment. To fill in this gap, in this article, we explicitly propose the definition of vdW potential based on the idea of molecular forcefield. It is expected that the vdW potential will behave as an important complement to the ESP in visual analysis of preferential sites and strengths of intermolecular interactions. In the rest of this article, we will first describe definition of the vd
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