Predicting CH/π Interactions with Nonlocal Density Functional Theory

• Published in: Chemphyschem Vol. 9; no. 6; pp. 891 - 895
• Main Authors: Hooper, Joe, Cooper, Valentino R., Thonhauser, Timo, Romero, Nichols A., Zerilli, Frank, Langreth, David C.
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag 21.04.2008; WILEY‐VCH Verlag; Wiley
• Subjects: Ab initio calculations; aromatic compounds; Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); correlation energy; Coupled cluster theory; density functional calculations; Density-functional theory; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; hydrogen bonding; Physics; Correlation energy; Theoretical study; aromatic compounds; Pi electron system; Aromatics; density functional calculations; hydrogen bonding; Electron correlations; Electronic structure; Hydrogen bonds; Density functional method; Ab initio calculations; Coupled cluster method; Interaction energy; Organic compounds

We examine the performance of a recently developed nonlocal density functional in predicting a model noncovalent interaction, namely 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...