In Chapter 2, introduces elementary theory and quantum chemistry computation methods, which mainly contained the reaction surface, crossing rules of the potential energy surfaces, tradition transition state theory, spin-orbit coupling mechanism, rules for intersystem crossing and natural bond orbital theory.
第二章简要地介绍了量子化学计算方法,主要包括量子化学基本理论和反应势能面、势能面相交与不相交规则、过渡态理论和系间窜越的选择规则。
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