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化学进展  2012 

化学反应的高精度从头算势能面

, PP. 1082-1093

Keywords: 高维从头算势能面,耦合势能面,Renner-Teller效应,旋轨耦合,锥形交叉

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Abstract:

势能面是化学反应动力学研究的基础。近年来随着理论方法的发展与计算技术的进步,不但含三、四个原子反应体系的电子基态势能面的构建精度进一步提高,一些反应体系的多电子态耦合势能面的构建和含六个原子以上反应体系的高维从头算势能面的构建也取得了重要进展。本文结合若干典型体系势能面的构建工作,主要介绍了高精度电子基态势能面,包括Renner-Teller、旋轨耦合等非绝热效应的耦合势能面以及高维势能面方面的研究进展。

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