反应体系F+H2→HF+H的一个全域从头算势能面

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.     

反应体系F+H2→HF+H的一个全域从头算势能面

A global three dimensional potential energy surface for the F+H2→HF+H reaction has been developed by spline interpolation of about 15,000 symmetry-unique ab initio points, obtained from the multi-reference configuration interaction level with Davidson correction using the aug-cc-pV5Z basis set. In the entrance channel the spin-orbit coupling energy is also included.