Photoinduced Charge Transfer versus Fragmentation Pathways in Lanthanum Cyclopentadienyl Complexes
文献类型:期刊论文
作者 | Han, Yulun; Rasulev, Bakhtiyor; May, P. Stanley; Berry, Mary T.; Kilin, Dmitri S.; Kilin, DS |
刊名 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION
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出版日期 | 2017 |
卷号 | 13期号:9页码:4281-4296 |
ISSN号 | 1549-9618 |
产权排序 | 2 |
英文摘要 | 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. |
WOS关键词 | 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 |
语种 | 英语 |
WOS记录号 | WOS:000410867500030 |
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 |
源URL | [http://ir.sia.cn/handle/173321/20999] ![]() |
专题 | 沈阳自动化研究所_广州中国科学院沈阳自动化研究所分所 |
作者单位 | 1.Shenyang Institute of Automation, Guangzhou, Chinese Academy of Sciences, Guangzhou 511458, China 2.Department of Chemistry, University of South Dakota, Vermillion, South Dakota 57069, United States 3.Center for Computationally Assisted Science and Technology, North Dakota State University, Fargo, North Dakota 58102, United States 4.Department of Coatings and Polymeric Materials, North Dakota State University, Fargo, North Dakota 58102, United States 5.Department of Chemistry and Biochemistry, North Dakota State University, Fargo, North Dakota 58108, United States |
推荐引用方式 GB/T 7714 | Han, Yulun,Rasulev, Bakhtiyor,May, P. Stanley,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,Rasulev, Bakhtiyor,May, P. Stanley,Berry, Mary T.,Kilin, Dmitri S.,&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. |
入库方式: OAI收割
来源:沈阳自动化研究所
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