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Defect properties and diffusion in sodium using ab initio molecular dynamics

โœ Scribed by Enrico Smargiassi


Book ID
117626539
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
127 KB
Volume
20
Category
Article
ISSN
0927-0256

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## Abstract Intermolecular interaction energy data for the methane dimer have been calculated at a spectroscopic accuracy and employed to construct an __ab initio__ potential energy surface (PES) for molecular dynamics (MD) simulations of fluid methane properties. The full potential curves of the m