title: Photofragmentation of the Gas-Phase Lanthanum Isopropylcyclopentadienyl Complex: Computational Modeling vs Experiment.
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.
authors.affiliation: Department of Chemistry, University of South Dakota , Vermillion, South Dakota 57069, United States.
authors.forename: Yulun
authors.initials: Y
authors.lastname: Han
authors.affiliation: Shenyang Institute of Automation, Guangzhou, Chinese Academy of Sciences , Guangzhou 511458, China.
authors.forename: Qingguo
authors.initials: Q
authors.lastname: Meng
authors.affiliation: Center for Computationally Assisted Science and Technology, North Dakota State University , Fargo, North Dakota 58102, United States.
authors.forename: Bakhtiyor
authors.initials: B
authors.lastname: Rasulev
authors.affiliation: Department of Chemistry, University of South Dakota , Vermillion, South Dakota 57069, United States.
authors.forename: P Stanley
authors.initials: PS
authors.lastname: May
authors.affiliation: Department of Chemistry, University of South Dakota , Vermillion, South Dakota 57069, United States.
authors.forename: Mary T
authors.initials: MT
authors.lastname: Berry
authors.affiliation: Department of Chemistry, University of South Dakota , Vermillion, South Dakota 57069, United States.|Department of Chemistry and Biochemistry, North Dakota State University , Fargo, North Dakota 58108, United States.
authors.forename: Dmitri S
authors.initials: DS
authors.lastname: Kilin