| 分子轨道法在环烷烃电离碎裂过程中的应用 |
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| 引用本文： | 蔡元坝,陈振涛,陈宙,卢嘉锡.分子轨道法在环烷烃电离碎裂过程中的应用[J].结构化学,1987(4). |
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| 作者姓名： | 蔡元坝 陈振涛 陈宙 卢嘉锡 |
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| 作者单位： | 中国科学院福建物质结构研究所
(蔡元坝，陈振涛，陈宙)，中国科学院福建物质结构研究所(卢嘉锡) |
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| 摘 要： | 本文利用自编的LCBO—MO(成键轨道线性组合分子轨道)法计算程序对五个环烷烃分子(C_4H_8、C_5H_(10)、C_6H_(12)、C_7H_(14)和C_8H_(16))的C—C骨架键断裂几率进行理论计算。与用Mclafferty质谱数据所估算的C—C骨架键的实验断裂几率进行比较,两者符合较好。
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APPLICATION OF MOLECULAR ORBITAL METHOD IN IONIZING FRAGMENTATION PROCESSES OF CYCLOPARAFFINIC HYDROCARBONS |
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| Abstract: | A self-edited LCBO-MO calculated program ( operated in VAX-11/785 computer ) has been used for the calculation of the cleavage probabilities of skeleton C-C bonds in five cycloparaffiaic hydrocarbons.The satisfactory results that the theoretical value is in good agreement with the experimental for five cycloparaffin were obtained. |
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