Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds

被引:24
|
作者
Maeda, Satoshi [1 ,2 ]
Ohno, Koichi [3 ]
Morokuma, Keiji [2 ,4 ,5 ]
机构
[1] Kyoto Univ, Hakubi Ctr, Kyoto 6068302, Japan
[2] Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan
[3] Toyota Phys & Chem Res Inst, Nagakute, Aichi 4801192, Japan
[4] Emory Univ, Dept Chem, Atlanta, GA 30322 USA
[5] Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA
基金
日本科学技术振兴机构;
关键词
D O I
10.1155/2012/268124
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
In theoretical studies of chemical reactions involving multiple potential energy surfaces (PESs) such as photochemical reactions, seams of intersection among the PESs often complicate the analysis. In this paper, we review our recipe for exploring multiple PESs by using an automated reaction path search method which has previously been applied to single PESs. Although any such methods for single PESs can be employed in the recipe, the global reaction route mapping (GRRM) method was employed in this study. By combining GRRM with the proposed recipe, all critical regions, that is, transition states, conical intersections, intersection seams, and local minima, associated with multiple PESs, can be explored automatically. As illustrative examples, applications to photochemistry of formaldehyde and acetone are described. In these examples as well as in recent applications to other systems, the present approach led to discovery of many unexpected nonadiabatic pathways, by which some complicated experimental data have been explained very clearly.
引用
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页数:13
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