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Article overview
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Predicting C-H/$pi$ interactions with nonlocal density functional theory | Joe Hooper
; Valentino R. Cooper
; T. Thonhauser
; Nichols A. Romero
; Frank Zerilli
; David C. Langreth
; | Date: |
23 Jul 2007 | Abstract: | We examine the performance of a recently developed nonlocal density
functional in predicting a model noncovalent interaction, the weak bond between
an aromatic $pi$ system and an aliphatic C-H group. The new functional is a
significant improvement over traditional density functionals, providing results
which compare favorably to high-level quantum-chemistry techniques but at
considerably lower computational cost. Interaction energies in several model
C-H/$pi$ systems are in generally good agreement with coupled-cluster
calculations, though equilibrium distances are consistently overpredicted when
using the revPBE functional for exchange. The new functional correctly predicts
changes in energy upon addition of halogen substituents. | Source: | arXiv, 0707.3393 | Services: | Forum | Review | PDF | Favorites |
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