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
β¦ LIBER β¦
Dissociative Water Potential for Molecular Dynamics Simulations
β Scribed by Mahadevan, T. S.; Garofalini, S. H.
- Book ID
- 126800049
- Publisher
- American Chemical Society
- Year
- 2007
- Tongue
- English
- Weight
- 413 KB
- Volume
- 111
- Category
- Article
- ISSN
- 0022-3654
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