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- W2074703578 abstract "Abstract Several molecular properties of a fluid system of point particles interacting through Lennard-Jones, Morse and generic functions are studied using molecular dynamics (MD). Three ab initio potentials constructed at the MP2 level, with different methods of avoiding the basis set superposition error, are used. The results show that the values of macroscopic properties (thermodynamic properties, radial distribution function, or diffusion coefficient) are quite insensitive to the form of the pair potential employed in the MD calculations, but change substantially with the type of ab initio energy employed. Thus, in order to obtain acceptable values of these magnitudes in rare gas complexes, the interaction energy between pairs of particles has to be adequately evaluated. This is achieved avoiding the superposition from the MP2 interaction energies with a partial-counterpoise method such as the extended indirect counterpoise technique (EICP), published previously by our group." @default.
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- W2074703578 date "1995-03-01" @default.
- W2074703578 modified "2023-09-27" @default.
- W2074703578 title "Macroscopic properties of the argon system using molecular dynamics simulation with different ab initio energies and analytic functions" @default.
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- W2074703578 doi "https://doi.org/10.1016/0166-1280(94)03947-j" @default.
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