Molecular orbital calculation for solid HF according to the pseudo-lattice method

Abstract

The Coulomb lattice sums are involved in the molecular orbital calculation to give informations for solid systems. By applying the Coulomb lattice sums in the pseudo-lattice method, we easily obtained the hydrogen bond energies and charges for solid structure. In one-dimensional linear and zig-zag HF chains, this approach gives results that considerations of interaction up to second neighbours for zig-zag chain and third neighbours for linear chain are sufficient to obtain informations for infinite chains. This approach is also adapted for three-dimensional HF crystal. Hydrogen bond energy of the nonpolar structure is more stable about 2.05 kcal/mole than that of the polar structure. Stabilization energy by overlap integrals of non-hydrogen bonded neighbours is about 3.5% of hydrogen bond energy for HF crystal.