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采用多参考组态相互作用方法和 aug-cc-pV5z 基组并虑及 Davidson 修正计算了反应体系 F+H_2→HF+H 的约15,000个对称性唯一的构型点的势能值,并利用三次样条插值发展了该体系的三维全域势能面.在反应入口通道,还考虑了旋轨耦合效应.
The potential energy values of the unique configuration points of about 15,000 symmetry of the reaction system F + H 2 → HF + H were calculated by using the multi-reference configuration interaction method and the aug-cc-pV5z basis set and the Davidson correction. The spline interpolation developed the three-dimensional global potential surface of the system, and the coupling effects of spin-orbit were also considered in the reaction inlet channel.