Ab initio SCF-MO study of hydrogen bonding in benzene…HF

Abstract

A double zeta quality SCF-MO calculation is reported for the C₆H₆…HF complex. The hydrogen bond distance and strength are reported together with various one-electron properties. Changes in electron distribution on complex formation are discussed. The likely accuracy of the results is inferred from the agreement between previous theoretical and experimental results on the HCN…HF complex.