STRUCTURES OF SOME HYDROGEN-BONDED MOLECULAR CLUSTERS FROM AB-INITIO HARD-SPHERES ELECTROSTATICS

Journal article, 1993

An intermolecular geometry optimization technique is outlined. The approach is based on the evaluation of an analytical Hessian for interacting multipole expanded molecular charge distributions. This technique is applied to structures of (HF)2-4, (H2O)2 and (HCN)2-4. Monomer charge distributions are obtained from SCF calculations and binding energies are estimated by employing the virial theorem.