Abinitio studies on hydrogen bonded chains. V. The structure of infinite chains of methanol and water molecules

Abstract

Infinitely extended, periodic, bent chains of methanol and water molecules have been investigated with the aid of the abinitio crystal orbital method. Results on equilibrium geometries, stabilization energies, and other ground state properties are compared with the corresponding data obtained on monomers and homodimers. We also confront our computed results with experimental vapor phase and solid state data. Deviations from additivity of intermolecular interactions and the change of molecular properties from vapor phase monomer to molecules embedded in a periodic lattice are pointed out and compared to analogous effects as observed in other hydrogen bonded polymers. A few remarks on the evaluation of effective molecular dipole moments in molecular crystals are included as well.