（C_（12）H_8）^（2＋）离子中电荷定位的理论研究

Study on Charge Localization in [C_(12)H_8]￣(2+)Doubly Charged Ion with MNDO Method

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［Ｃ１２Ｈ８］２＋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。

possible structures of [C12 H8]2+ 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.