【摘要】 用改进的EHMO（MEHMO）法计算了F+H₂共线反应的势能面,本方法在H矩阵的对角元中引入了一项描述不同原子间排斥力的经验项,基组选用F原子的2p_?轨道和H原子的1s轨道,参数值B为0.64,在得到的势能面上,于R_UH^*=2.54 a.u.和P_HH^*=2.18a.u.处出现的位垒高度为15.72kJ/mo1.反应产物和作用物的能量差为-144.21kJ/mo1.本文所得结果与实验测定、从头计算法的结果一致。更多还原

【Abstract】 A modified EHMO method has been used in the calculation of the potential energysurface of F+H₂ collinear reaction system. In this method, an empirical term whichdescribes a repulsion force between the electrons of different atoms, is introduced intothe diagonal elements of the H matrix. The 2p_s orbital of F atom and the 1s orbital ofH atom have been used as basis set. The value of B parameter is 0.64. The obtainedsurface exihibits a barrier of 15.72kJ/mol at R_HF^*=2.54 a.u. and R_HH^*=2.18 a.u. Theenergy difference between product and reagent of the reaction is -144.21 kJ/mol.These results are in agreement with those obtained from experiments and ab initiocalculations.更多还原