Photoinduced Charge Transfer versus Fragmentation Pathways in Lanthanum Cyclopentadienyl Complexes

Han, Yulun; Meng, Qingguo; Rasulev, Bakhtiyor; May, P. Stanley; Berry, Mary T.; Kilin, Dmitri S.

doi:10.1021/acs.jctc.7b00050

Title: Photoinduced Charge Transfer versus Fragmentation Pathways in Lanthanum Cyclopentadienyl Complexes

Journal Article · Tue Aug 08 00:00:00 EDT 2017 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.7b00050· OSTI ID:1480119

Han, Yulun ^[1]; Meng, Qingguo ^[2];

^[3]; May, P. Stanley ^[4]; Berry, Mary T. ^[4];

^[1]

Univ. of South Dakota, Vermillion, SD (United States); North Dakota State Univ., Fargo, ND (United States)
Chinese Academy of Sciences (CAS), Beijing (China). Shenyang Inst. of Automation
North Dakota State Univ., Fargo, ND (United States)
Univ. of South Dakota, Vermillion, SD (United States)

This study compares two competing pathways of photoexcitations in gas-phase metal–organic complexes: first, a sequence of phonon-assisted electronic transitions leading to dissipation of the energy of photoexcitations and, second, a sequence of light-driven electronic transitions leading to photolysis. Phonon-assisted charge carrier dynamics is investigated by combination of the density matrix formalism and on-the-fly nonadiabatic couplings. Light-driven fragmentation is modeled by a time-dependent excited-state molecular-dynamics (TDESMD) algorithm based on Rabi theory and principles similar to the trajectory surface hopping approximation. Numerical results indicate that, under the medium intensity of the laser field, light-driven electronic transitions are more probable than phonon-assisted ones. The formation of multiple products is observed in TDESMD trajectories. Simulated mass spectra are extracted from TDESMD simulations and compared to experimental photoionization time-of-flight (PI-TOF) mass spectra. It is found that several features in the experimental mass spectra are reproduced by the simulations.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; SC0001717

OSTI ID:: 1480119

Journal Information:: Journal of Chemical Theory and Computation, Vol. 13, Issue 9; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 21 works

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