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arXiv · 0707.3393

Predicting C-H/$π$ interactions with nonlocal density functional theory

Joe Hooper·Valentino R. Cooper·T. Thonhauser·Nichols A. Romero·Frank Zerilli·David C. Langreth
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Abstract

We examine the performance of a recently developed nonlocal density functional in predicting a model noncovalent interaction, the weak bond between an aromatic $π$ 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/$π$ 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.

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Joe Hooper, Valentino R. Cooper, T. Thonhauser, Nichols A. Romero, Frank Zerilli, David C. Langreth. 2007-07-23. Predicting C-H/$π$ interactions with nonlocal density functional theory. https://doi.org/10.1063/1.2833065

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