AB-INITIO STUDY OF THE WATER FORMALDEHYDE COMPLEX

High-level ab initio calculations have been carried out for the water- formaldehyde complex. It was found from complete geometry optimization that the complex exhibits two equivalent equilibrium structures. In a ddition, a structure with a linear hydrogen bond has been located as a shallow local minimum on the potential energy surface. Low-frequency large-amplitude motions of the complex have been studied. The rotation al energy levels have been predicted for the vibrational ground state.