(C_(12)H_8)~(2+)离子中电荷定位的理论研究

  • 摘要: 本文用半经验量子化学方法MNDO研究了由联苯衍生物产生的C12H82+双电荷离子的结构,讨论了其中的电荷定位和影响离子稳定性的因素,双电荷离子的两个电荷分别定位于两个苯环上,表明该离子是由联苯衍生物经两步反应产生。

     

    Abstract: Study on Charge Localization in C_(12)H_8~(2+)Doubly Charged Ion with MNDO MethodQiu Fenghe Liu Shuying (Changchun Institute of Applied Chemistry,Chinese Academy of Sciences, Changchun 130022, China)Received 1993-05-12Abstract:9 possible structures of C12 H82+ doubly charged ion produced from Biphenyl derivatives under 70 eV electron impact were studied by using MNDO semi-empirical quantum chemistry method in the present work. The charge localization and its affection on the stability of the ion were discussed. A two-step mechanism was put forth to illustrate the formation of the ion from Biphenyl derivatives based on the caculation results.Keywords: MNDO, C_(12)H_8~(2+), charge localization

     

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