An accurate potential for deformable water molecules
β Scribed by R.O. Watts
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 912 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
An accurate two-node (three degrees of freedom per node) finite element is developed for curved shear deformable beams. The element formulation is based on shape functions that satisfy the homogeneous form of the partial differential equations of motion which renders it free of shear and membrane lo
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.
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 b