Atoms in molecules: Application to electronic structure of van der Waals complexes

摘要

Systematic investigation has been carried out to calculate critical points, charge density, p(rc), and Laplacian of charge density, for weak complexes in the framework of MP2 and density functional theory (DFT). This study helps in assigning structures to van der Waals complexes such as Rg-HF, Rg-HCI, RgLi+ and Rg-Mg+, where Rg = He, Ne and Ar. Th. presence of (3, -l ) critical points (bond critical points) in the complexes and the typical values of p(r) and delta p(r) at critical points indicate that closed-shell type of interaction is present in the molecules. The possible difference bctween the two types of bonding, rare gas-hydrogen bond interaction (Rg-H-X) and rare gas-halogen bond interaction (RgX-H), (where X = F and CI) has also been analysed by computing the properties of charge density and Laplacian of charge density at the bond critical points.