BULK PROPERTIES FROM FINITE-CLUSTER CALCULATIONS .4. LINEAR-CHAINS OF HYDROGEN-FLUORIDE

Geometries of linear hydrogen fluoride clusters with 1-10 unit cells are optimized at the HF/6-31G** level. MP2/6-31G** energies at the HF/6-31G** optimized geometries are calculated for clusters with 1-6 unit cells. Application of Padé approximants to the electronic properties of finite clusters results in the following estimated bulk properties: dipole moment per unit cell: 2.66±0.01 [D], bond lengths: 0.913±0.001/1.686±0.001 [Å], stabilization energy per unit cell relative to the HF molecule: -7.44±0.01 [kcal/mol] (HF), -8.66±0.02 [kcal/mol] (MP2). The extrapolated atomic charges based on the generalized atomic polar tensors (GAPT) are 0.61±0.01 as compared to the value of 0.42 for the monomer. © 1990 Springer-Verlag.