In analytical method and the device null computer such as physical properties value of the molecule and the like which adsorbs into

摘要

PROBLEM TO BE SOLVED: To calculate the physical properties and stable structure of molecules and molecular aggregate adsorbed to a metal surface by a computer simulation. SOLUTION: Mirror image point charges in a metal produced by adsorption are determined by an atomic charge determination means for adsorbate such as molecules and molecular aggregate and a mirror image charge arranging means on metal surface. The physical property values for the given structure of the adsorbate are obtained by a composite calculation means performing a quantum chemistry calculation under the presence of mirror image point charges and an experimental analysis potential calculation in combination with each other. By a convergence judgment means and a new structure calculation means in addition to these methods, the stable structure is obtained.