Absorption spectrum and assignment of the Chappuis band of ozone.
Absorption spectrum and assignment of the Chappuis band of ozone.
复制标题
臭氧查普伊斯带的吸收光谱和分配。
作者：
S. Grebenshchikov;R. Schinke;Z. Qu;H. Zhu
臭氧电子态1B1和1A2的新全局非绝热势能面以及它们之间的非绝热耦合面是通过电子结构计算构建的。这些表面用于通过量子力学计算来研究查普伊斯带中的可见光解离。计算得到的吸收光谱及其绝对强度与实验结果吻合较好。基于底层共振态的节点结构，提出了查布伊斯能带系统中扩散结构的振动分配。
New global diabatic potential energy surfaces of the electronic states 1B1 and 1A2 of ozone and the non-adiabatic coupling surface between them are constructed from electronic structure calculations. These surfaces are used to study the visible photodissociation in the Chappuis band by means of quantum mechanical calculations. The calculated absorption spectrum and its absolute intensity are in good agreement with the experimental results. A vibrational assignment of the diffuse structures in the Chappuis band system is proposed on the basis of the nodal structures of the underlying resonance states.