Bakhtiyor Rasulev - Photofragmentation of Gas-Phase Lanthanum Isopropylcyclopentadienyl Complex: Computational Modeling vs. Experiment

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  Publication Details (including relevant citation   information):

  Yulun   Han, Qingguo   Meng, Bakhtiyor   Rasulev, P.   Stanley May, Mary T.   Berry, Dmitri   S. Kilin,   The Journal of Physical Chemistry A, 2015, 119(44),

      DOI: 10.1021/acs.jpca.5b07209


    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-TOF) mass   spectra. The computational results indicate that the value of   excitation energy and mechanism of excitation determine the   dissociation process.

  Address (URL): se_Lanthanum_Isopropylcyclopentadienyl_Complex_Computational_Modeling_vs_Experi m ent