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Chemical Accuracy Obtained in an Ab Initio Molecular Dynamics Simulation of a Fluid by Inclusion of a Three‐Body Potential
Author(s) -
Kirchner Barbara,
Ermakova Elena,
Solca Jan,
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<383::aid-chem383>3.0.co;2-k
Subject(s) - molecular dynamics , neon , ab initio , computational chemistry , plot (graphics) , statistical physics , thermodynamics , graph , chemistry , materials science , chemical physics , molecular physics , physics , mathematics , statistics , organic chemistry , combinatorics , argon
Is computational chemistry able to calculate bulk properties of a fluid with chemical accuracy? The answer with respect to neon is yes. The graph shows a plot of the calculated pressure values against experimentally observed values.