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.

Author

Itai Panas

Chalmers, Department of Environmental Inorganic Chemistry

Chemical Physics Letters

0009-2614 (ISSN)

Vol. 216 1-2 173-179

Subject Categories

Inorganic Chemistry

Theoretical Chemistry

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Created

10/7/2017