New theoretical investigations of the photodissociation of ozone in the Hartley, Huggins, Chappuis, and Wulf bands

被引:123
作者
Grebenshchikov, S. Yu. [1 ]
Qu, Z.-W. [1 ]
Zhu, H. [1 ]
Schinke, R. [1 ]
机构
[1] Max Planck Inst Dynam & Selbstorg, D-37073 Gottingen, Germany
关键词
D O I
10.1039/b701020f
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
We review recent theoretical studies of the photodissociation of ozone in the wavelength region from 200 nm to 1100 nm comprising four major absorption bands: Hartley and Huggins ( near ultraviolet), Chappuis ( visible), and Wulf ( near infrared). The quantum mechanical dynamics calculations use global potential energy surfaces obtained from new high-level electronic structure calculations. Altogether nine electronic states are taken into account in the theoretical descriptions: four (1)A', two (1)A '', one (3)A' and two (3)A '' states. Of particular interest is the analysis of diffuse vibrational structures, which are prominent in all absorption bands, and their dynamical origin and assignment. Another focus is the effect of non-adiabatic coupling on lifetimes in the excited states and on the population of the specific electronic product channels.
引用
收藏
页码:2044 / 2064
页数:21
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