✦ LIBER ✦

Potential energy surfaces for liquid water: An estimation for ab initio calculations

✍ Scribed by Kazuhiko Honda; Koji Kato

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 602 KB
Volume: 229
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01010-2

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✦ Synopsis

A potential function expressed by intermolecular overlap integrals between localized molecular orbitals for water is proposed for liquid state simulations. The parameters for the potential function are calculated using the interaction energies resulting from ab initio calculations based on the MetIler-Plesset perturbation method. It is found that the calculated pair correlation functions agree we11 with the experimental data when the reference energies are obtained using the MINI4 basis sets with a polarization function for 0 atoms and the minimal set for H atoms.

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