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An implemented potential of non-rigid water molecules for molecular dynamics simulations

✍ Scribed by Pierfranco Demontis; Giuseppe B. Suffritti; Ettore S. Fois; Aldo Gamba

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
491 KB
Volume
127
Category
Article
ISSN
0009-2614

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✦ Synopsis

The central force model for a water molecule is corrected by adding a three-body term. The present potential fits both an accurate ab initio potential energy surface and the fundamental vibrational frequencies of gas-phase water. The three-body terms allow us to reproduce the gas-phase IR spectrum by molecular dynamics simulations.

Some problems connected with MD simulations of IR spectra are discussed.

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