The structure and interaction energies of the weak complexes of CHClF2 and CHF3 with HCCH: a test of density functional theory methods.
The structure and interaction energies of the weak non-covalent complexes of CHClF(2) and CHF(3) with HCCH have been predicted using a number of density functional based approaches, and compared with both high resolution spectroscopic data recently reported by Sexton et al. [Phys. Chem. Chem. Phys., 2010, 12, 14263-14270], and with high level benchmark calculations reported herein. We find that this is another case where the M05 and M06 families of functionals, as well as the DFT-D approach, are competitive with the more costly wavefunction based methods. We highlight the problem of deriving unique intermolecular structural parameters from the experimental microwave data.
School of Chemistry, University of Manchester, Manchester M13 9PL, UK.
Mark A
MA
Vincent
Ian H
IH
Hillier
D000114:Acetylene / Q000737:chemistry*; D005617:Chlorofluorocarbons, Methane / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013816:Thermodynamics
D005617:Chlorofluorocarbons, Methane; C009755:fluorocarbon 22; D000114:Acetylene; C009554:fluoroform