Intermolecular Potentials of the Carbon Tetrachloride and Trifluoromethane Dimers Calculated with Density Functional Theory
Journal
Progress in Theoretical Chemistry and Physics
Journal Volume
26
Pages
309-320
Date Issued
2012
Author(s)
Abstract
We have calculated the interaction potentials of the carbon tetrachloride and trifluoromethane dimers for 12 and 14 conformers, respectively, using the density functional theory (DFT) with 80 density functionals chosen from the combinations of eight exchange and ten correlation functionals. While the performance of an exchange functional is related to the large reduced density gradient of the exchange enhancement factor, the correlation energy is determined by the low-density behavior of a correlation enhancement factor. Our calculations demonstrate that the correlation counterpart plays an equally important role as the exchange functional in determining the van der Waals interactions of the carbon tetrachloride and trifluoromethane dimers. These observations can be utilized to better understand the seemingly unsystematic DFT interaction potentials for weakly bound systems. © 2012, Springer Science+Business Media Dordrecht.
Subjects
Carbon Tetrachloride; Density Functional Theory; Density Functional Theory Calculation; Electron Correlation Energy; Reduce Density Gradient
Type
book part