在此我们是利用架设于Onsager反应场理论(Reaction Field Theory)上之 自洽反应场 ( self-consistent reaction field )方法,以研究溶剂效应对整个异构化反应过程的影响。
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A detailed discussion is made on continuum model of solvent effects. Electrostatic model and self-consistent reaction field model are thoroughly reviewed.
四川大学硕士学位论文 对溶剂化效应的连续介质模型,包括经典静电场模型和自洽反应场模型作了较为详细的讨论。
参考来源 - 偶氮类分子光致异构反应的势能面特征·2,447,543篇论文数据,部分数据来源于NoteExpress
本文用自洽反应场的连续极化模型来模拟计算溶剂效应。
The solvent effects are carried out by the self-consistent reaction field theory with the polarizable continuum model in this work.
溶剂自洽反应场方法的计算结果表明同类配合物的脑吸收值取决于绝对水化自由能;
The calculations of self-consistent reaction field (SCRF) method illustrated that the brain uptakes of the complexes relied on their absolute hydrate free energies.
对溶剂化效应的连续介质模型,包括经典静电场模型和自洽反应场模型作了较为详细的讨论。
A detailed discussion is made on continuum model of solvent effects. Electrostatic model and self-consistent reaction field model are thoroughly reviewed.
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