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Dynamic molecules: molecular dynamics for everyone. An internet-based access to molecular dynamic simulations: basic concepts

✍ Scribed by Martin Frank; Peter Gutbrod; Chokri Hassayoun; Claus-W. Lieth

Book ID
106239478
Publisher
Springer-Verlag
Year
2003
Tongue
English
Weight
715 KB
Volume
9
Category
Article
ISSN
1610-2940

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πŸ“œ SIMILAR VOLUMES

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