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Dissociative Water Potential for Molecular Dynamics Simulations

✍ 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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πŸ“œ SIMILAR VOLUMES


An implemented potential of non-rigid wa
✍ Pierfranco Demontis; Giuseppe B. Suffritti; Ettore S. Fois; Aldo Gamba πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 491 KB

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

First-principles molecular dynamics simu
✍ P.J.D. Lindan; N.M. Harrison; J.M. Holender; M.J. Gillan πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 564 KB

We have performed first-principles molecular dynamics calculations of water adsorption on TiO2 (110). We find that dissociative adsorption occurs at the fivefold-coordinated Ti site resulting in the formation of two types of hydroxyl group. The vibrational spectra calculated from this hydroxylated s