A computational study of the bent hydrogen bond in the formaldehyde-hydrogen chloride complex

Abstract

We have performed a comparative study of the bent hydrogen bond in HCHO-HCl using density functional and Hartree-Fock calculations. This complex is interesting because it is a simple example of hydrogen-bonded complexes in which secondary intermolecular interactions bend the hydrogen bond and play a significant role in determining the structure. Our results suggest that the accuracy of the calculated bending depends on accurate treatment of both the secondary interactions and the bond length in the hydrogen-bonded HCl. We find that current density functionals are rather inadequate for such bent hydrogen bonds. Even the structure is not accurately predicted. © 1997 Elsevier Science B.V.