期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 13, 期 10, 页码 4388-4392出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0cp02626c
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The structure and interaction energies of the weak non-covalent complexes of CHClF2 and CHF3 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.
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