Photofragmentation of the Gas-Phase Lanthanum Isopropylcyclopentadienyl Complex: Computational Modeling vs Experiment
Yulun HanDepartment
of Chemistry, University of South Dakota, Vermillion, South Dakota 57069, United StatesQingguo MengShenyang
Institute of Automation, Guangzhou, Chinese Academy of Sciences, Guangzhou 511458, ChinaBakhtiyor RasulevCenter
for Computationally Assisted Science and Technology, North Dakota State University, Fargo, North Dakota 58102, United StatesP. Stanley MayDepartment
of Chemistry, University of South Dakota, Vermillion, South Dakota 57069, United StatesMary T. BerryDepartment
of Chemistry, University of South Dakota, Vermillion, South Dakota 57069, United StatesDmitri S. KilinDepartment
of Chemistry and Biochemistry, North Dakota State University, Fargo, North Dakota 58108, United States
2015en
ABI
Abstract
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.
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