Split-valence bond-orbital calculations of intermolecular and intramolecular interactions

Abstract

6-31G calculations of linear H-bonding in (HF) 2, (H 2O) 2, FH ⋯ NH 3, H 2O ⋯ HF, geometrical isomerism in N 2H 2 and rotation barriers in CH 3OH, N 2H 4 show that the split-valence bond-orbital method works well in the intermolecular case but not in the intramolecular one, where the second-order barriers are normally different from the SCF ones.