Ab Initio Calculation of a Three-Body Potential To Be Applied in Simulations of Fluid Neon

✍ Scribed by Elena Ermakova; Jan Solca; Gerold Steinebrunner; Hanspeter Huber

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 113 KB
• Volume: 4
• Category: Article
• ISSN: 0947-6539
• DOI: 10.1002/(sici)1521-3765(19980310)4:3<377::aid-chem377>3.0.co;2-8

✦ Synopsis

A three-body potential for neon was calculated by ab initio methods and fitted to an analytic form for further use in simulations of fluid neon. Counterpoised calculations were performed on the same level as in a previous calculation of a pair potential used in simulations. The non-pair-additive part of the potential decays rapidly with distance and is typically below 1 % of the dimer potential at its equilibrium distance. The calculated third virial coefficient shows fair agreement with the scarce experimental data.