摘要 |
PROBLEM TO BE SOLVED: To provide a calculation device of an intermolecular potential, in which calculation accuracy is improved.SOLUTION: A calculation device of an intermolecular potential comprises: a molecule kinetics calculation part 11 for calculating coordinate positions of a molecular model in an equilibrium state; a radial distribution function calculation part 12 for calculating a radial distribution function g(r) based on the calculated coordinate positions; a wave number space whole correlation function calculation part 13 for, based on the calculated radial distribution function g(r), calculating a whole correlation function h(r) and converting it into a whole correlation function H(k) of a wave number space by Fourier transformation; a correction part 14 for substituting a surrounding area of a wave number 0 in the whole correlation function H(k), with a substitution function [A.k+B] in which inclination is 0 at the wave number of 0, thereby correcting the whole correlation function (H)k to H'(k); a direct correlation function calculation part 15 for, based on the corrected whole correlation function H'(k), calculating a direct correlation function c(r); and an intermolecular potential calculation part 16 for, based on the radial distribution function g(r), the corrected whole correlation function h'(r), and the direct correlation function c(r), calculating an intermolecular potential U(r).SELECTED DRAWING: Figure 1 |