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Ab Initio Calculation of a Three‐Body Potential To Be Applied in Simulations of Fluid Neon
Author(s) -
Ermakova Elena,
Solca Jan,
Steinebrunner Gerold,
Huber Hanspeter
Publication year - 1998
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/(sici)1521-3765(19980310)4:3<377::aid-chem377>3.0.co;2-8
Subject(s) - neon , ab initio , trimer , ab initio quantum chemistry methods , surface (topology) , atomic physics , body surface , molecular physics , physics , materials science , geometry , mathematics , nuclear magnetic resonance , argon , molecule , quantum mechanics , dimer
A neon trimer surface potential was calculated ab initio methods. The figure on the right shows a two‐dimensional cut through the three‐dimensional non‐pair‐additive three‐body potential surface in the repulsive area of the total potential.