✦ LIBER ✦

Structures of some hydrogen-bonded molecular clusters from ab initio hard-spheres electrostatics

✍ Scribed by Itai Panas

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 556 KB
Volume: 216
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)e1252-c

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✦ Synopsis

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)*_,, ( H20)2 and (HCN),.

Monomer charge distributions are obtained from SCF calculations and binding energies are estimated by employing the vial theorem.

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