✦ LIBER ✦

An improved potential for non-rigid water molecules in the liquid phase

✍ Scribed by P. Bopp; G. Jancsó; K. Heinzinger

Publisher: Elsevier Science
Year: 1983
Tongue: English
Weight: 461 KB
Volume: 98
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(83)87112-7

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✦ Synopsis

A modification of the central-force model for liquid water is proposed; a spectroscopic potential is adapted to describe the intramolecular interactions. Gas-liquid shifts of internal vibrational frequencies obtained from MD simulations are in good agreement with available spectroscopic data.

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