3原子反応系における専用有限要素法プログラムの開発

概要

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An appropriate FEM (Finite Element Method) code for the rearrangement processes of generic 3-atomic systems A+BC is developed. Chemical reaction, such as Cl + HD → HCl + D, is a typical example of the rearrangement of generic 3-atomic systems. The hyperspherical coordinates are used in order to carry out accurate 3-dimension quantum mechanical calculations. For total angular momentum J = 0, the coordinates of mass center and Euler’s angles are decouppled. Thus the rearrangement processes are dominated by three internal coordinates (ρ, θ, φ), and are solved with relevant coupled channel equations in terms of the hyperradius ρ. In order to calculate the coupling elements of the equations, one must solve the eigen problems of the hypersurface (θ, φ) at fixed ρ. The hyperangle φ is a cyclic coordinate. The commercial FEM programs are not designed to treat such a cyclic boundary problem. Therefore original appropriate FEM code is developed and applied to D + H2,T+HD,Cl + H2 , and Cl + HD systems.
宮崎大学の論文
2008-08-30