518 二原子分子の表面反応過程のエネルギー伝達に関する分子動力学的研究(GS-6 燃焼(2))

Abstract

Collision processes of diatomic molecules to a metallic surface are simulated by the classical molecular dynamics method with using potential energy surface in order to investigate energy transfer and energy change in diatomic molecules at specific initial quantum state. A diatomic molecule is assumed to be a oxygen molecule and metallic surface is assumed as Ag surface. Energy transfer and reaction probability in molecular reaction processes is discussed in the present study.