An implemented potential of non-rigid water molecules for molecular dynamics simulations |
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Affiliation: | 1. Northwest Institute of Nuclear Technology, Xi''an, Shaanxi 710024, China;2. Department of Engineering Physics, Tsinghua University, Beijing 100084, China |
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Abstract: | 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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