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一般催化反应在溶液中进行,所以需要考虑其溶剂效应.目前常用的方法是采用PCM模型,该方法需要定义溶剂与溶质作用的空穴,一般采用分子中各原子的van der Waal半径的重叠来构成此空穴的表面,所以采用不同的半径对计算结果有一定的影响.
SCRF半径和金属催化反应机理
【摘 要】
：
一般催化反应在溶液中进行,所以需要考虑其溶剂效应.目前常用的方法是采用PCM模型,该方法需要定义溶剂与溶质作用的空穴,一般采用分子中各原子的van der Waal半径的重叠来构
【机 构】
：
北京师范大学化学学院,北京100875
【出 处】
：
第九届全国物理有机化学学术会议
【发表日期】
：
2011年12期
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