Photoinduced Charge Transfer versus Fragmentation Pathways in Lanthanum Cyclopentadienyl Complexes
Han, Yulun; Meng QG(孟庆国); Rasulev, Bakhtiyor; May, P. Stanley; Berry, Mary T.; Kilin, Dmitri S.; Kilin, DS
作者部门广州中国科学院沈阳自动化研究所分所
发表期刊JOURNAL OF CHEMICAL THEORY AND COMPUTATION
ISSN1549-9618
2017
卷号13期号:9页码:4281-4296
收录类别SCI
WOS记录号WOS:000410867500030
产权排序2
资助机构NSF [EPS-0903804, CHE-1413614] ; DOE, BES-Chemical Sciences ; NERSC [DE-AC02-05CH11231, 91202] ; NDSU Department of Chemistry and Biochemistry and College of Science and Mathematics ; North Dakota State University Center ; U.S. Department of Energy [DE-SC0001717] ; National Science Foundation under ND EPSCoR [IIA-1355466] ; State of North Dakota
摘要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 "leadingto photolysis. Phonon-assisted charge carrier dynamics is investigated by combination of the density matrix formalism and on-the-fly non adiabatic 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.
语种英语
WOS标题词Science & Technology ; Physical Sciences
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
关键词[WOS]OXIDE THIN-FILMS ; ATOMIC LAYER DEPOSITION ; INITIO MOLECULAR-DYNAMICS ; CHEMICAL-VAPOR-DEPOSITION ; GENERALIZED GRADIENT APPROXIMATION ; GAS-PHASE PHOTOFRAGMENTATION ; MULTILEVEL REDFIELD THEORY ; COUPLED ELECTRON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; TOTAL-ENERGY CALCULATIONS
WOS研究方向Chemistry ; Physics
引用统计
文献类型期刊论文
条目标识符http://ir.sia.cn/handle/173321/20999
专题广州中国科学院沈阳自动化研究所分所
通讯作者Kilin, DS
作者单位1.Department of Chemistry, University of South Dakota, Vermillion, South Dakota 57069, United States
2.Department of Chemistry and Biochemistry, North Dakota State University, Fargo, North Dakota 58108, United States
3.Shenyang Institute of Automation, Guangzhou, Chinese Academy of Sciences, Guangzhou 511458, China
4.Center for Computationally Assisted Science and Technology, North Dakota State University, Fargo, North Dakota 58102, United States
5.Department of Coatings and Polymeric Materials, North Dakota State University, Fargo, North Dakota 58102, United States
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Han, Yulun,Meng QG,Rasulev, Bakhtiyor,et al. Photoinduced Charge Transfer versus Fragmentation Pathways in Lanthanum Cyclopentadienyl Complexes[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2017,13(9):4281-4296.
APA Han, Yulun.,Meng QG.,Rasulev, Bakhtiyor.,May, P. Stanley.,Berry, Mary T..,...&Kilin, DS.(2017).Photoinduced Charge Transfer versus Fragmentation Pathways in Lanthanum Cyclopentadienyl Complexes.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,13(9),4281-4296.
MLA Han, Yulun,et al."Photoinduced Charge Transfer versus Fragmentation Pathways in Lanthanum Cyclopentadienyl Complexes".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 13.9(2017):4281-4296.
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