| MEHMO法计算F+H_2共线反应势能面 |
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| 引用本文： | 谢向方,骆薇薇,谢璎,江逢霖. MEHMO法计算F+H_2共线反应势能面[J]. 复旦学报(自然科学版), 1988, 0(1) |
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| 作者姓名： | 谢向方 骆薇薇 谢璎 江逢霖 |
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| 作者单位： | 复旦大学化学系(谢向方，骆薇薇，谢璎)，复旦大学化学系(江逢霖) |
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| 摘 要： | 用改进的EHMO(MEHMO)法计算了F+H_2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。
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| 关 键 词： | MEHMO法 势垒 F+H_2反应。 |
THE CALCULATION OF POTENTIAL ENERGY SURFACE OF F+H_2 COLLINEAR REACTION WITH MEHMO |
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| Xie Xiangfang,Luo Weiwei,Xie Ying,Jiang Fenglin,. THE CALCULATION OF POTENTIAL ENERGY SURFACE OF F+H_2 COLLINEAR REACTION WITH MEHMO[J]. Journal of Fudan University(Natural Science), 1988, 0(1) |
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| Authors: | Xie Xiangfang Luo Weiwei Xie Ying Jiang Fenglin |
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| Affiliation: | Department of Chemisty |
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| Abstract: | A modified EHMO method has been used in the calculation of the potential energysurface of F+H_2 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. |
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| Keywords: | MEHMO method potential barrier F+H_2 reaction. |
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