AB-INITIO AND DFT INVESTIGATIONS OF INTRAMOLECULAR HYDROGEN-BONDING IN 1,2-ETHANEDIOL

HF and generalized gradient approximation density functional calculati ons at the BP and B3P levels, supplemented with a series of basis sets of increasing quality, are presented for the lowest energy conformer of 1,2-ethanediol. The critical point of the O...H interaction appears as a weak minimum in a slightly varying low-density electron gas. The 3D analysis shows that at small values of \del rho\ an elliptic lens shaped surface appears around this critical point.