抄録
A 2-body intermolecular potential between N_2 molecules was determined with the ab initio MO method. At first, effects of basis sets and approximation level of electron correlation were examined quantitatively and MO calculation with MP4SDQ/6-311++G (3df) was conducted to construct a database of N_2 intermolecular potential. Furthermore, the database obtained was expressed as a function of 4 parameters defining the configuration of two N_2 molecules and the accuracy in expressing as the function was investigated. As the result, in the vicinity of the potential well, the difference between the database and the approximate function was kept in less than 7% that seemed to be enough accuracy for MD simulation.
