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Quantum Chemical Study on the Reaction Mechanism of Organic Chemistry
Author(s): 
Pages: 21-22,56
Year: Issue:  8
Journal: Chemistry & Bioengineering

Keyword:  reaction mechanismquantum chemistryreaction channel;
Abstract: 以量子化学计算软件Gaussian为例,系统介绍了有机化学反应机理的量子化学研究方法,并着重对研究流程中的结构优化、寻找过渡态、振动分析、IRC计算以及反应能级图绘制进行了详细阐释.
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