Photofragmentation of the Gas-Phase Lanthanum Isopropylcyclopentadienyl Complex: Computational Modeling vs Experiment

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• 作者：Yulun Han ; Qingguo Meng ; Bakhtiyor Rasulev ; P. Stanley May ; Mary T. Berry ; Dmitri S. Kilin
• 刊名：Journal of Physical Chemistry A
• 出版年：2015
• 出版时间：November 5, 2015
• 年：2015
• 卷：119
• 期：44
• 页码：10838-10848
• 全文大小：618K
• ISSN：1520-5215

文摘

Photofragmentation of the lanthanum isopropylcyclopentadienyl complex, La(iCp), was explored through time-dependent excited-state molecular dynamics (TDESMD), excited-state molecular dynamics (ESMD), and thermal molecular dynamics (MD). Simulated mass spectra were extracted from ab initio molecular dynamics simulations through a new and simple method and compared to experimental photoionization time-of-flight (PI鈥揟OF) mass spectra. The computational results indicate that the value of excitation energy and mechanism of excitation determine the dissociation process.