Center of Excellence IT4Innovations and Department of Applied Mathematics, VSB - Technical University of Ostrava, 17. listopadu 15, 708 33 Ostrava, Czech Republic.
J Chem Phys. 2012 Dec 21;137(23):234308. doi: 10.1063/1.4770228.
Photoabsorption and subsequent photodissociation of two structural isomers of Ar(3) (+) are studied via semiclassical non-adiabatic dynamics simulations. Several experimental observables are simulated under various plausible experimental conditions with the main emphasis on the differences between the data produced for the two isomers. They include photoabsorption cross section, total kinetic energy released, fragments kinetic energy distributions, and distribution of the total kinetic energy among photofragments represented via Dalitz plots. The ability of the parameters to discriminate between the two isomers is analyzed through a thorough comparison with available experimental data. We show that the recently recorded experimental Dalitz plots [V. Lepère, Y. J. Picard, M. Barat, J. A. Fayeton, B. Lucas, and K. Béroff, J. Chem. Phys. 130, 194301 (2009)] correspond to a hot mixture of distorted linear-like and perpendicular-like structures where linear-like structures prevail.
通过半经典非绝热动力学模拟研究了 Ar(3) (+) 的两种结构异构体的光吸收和随后的光离解。在各种可能的实验条件下模拟了几个实验观测值，主要重点是两种异构体产生的数据之间的差异。它们包括光吸收截面、释放的总动能、碎片的动能分布，以及通过 Dalitz 图表示的光碎片之间总动能的分布。通过与可用实验数据的彻底比较，分析了参数区分两种异构体的能力。我们表明，最近记录的实验 Dalitz 图[V. Lepère、Y. J. Picard、M. Barat、J. A. Fayeton、B. Lucas 和 K. Béroff，J. Chem. Phys. 130, 194301 (2009)]对应于扭曲的线状和垂直状结构的热混合物，其中线状结构占主导地位。
