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题名:
Photofragmentation of the Gas-Phase Lanthanum Isopropylcyclopentadienyl Complex: Computational Modeling vs Experiment
作者: Han, Yulun; Meng QG(孟庆国); Rasulev, Bakhtiyor; May, P. Stanley; Berry, Mary T.; Kilin, Dmitri S.
作者部门: 广州中国科学院沈阳自动化研究所分所
通讯作者: Kilin, Dmitri S.
刊名: Journal of Physical Chemistry A
ISSN号: 1089-5639
出版日期: 2015
卷号: 119, 期号:44, 页码:10838-10848
收录类别: SCI ; EI
EI收录号: 20154601541031
WOS记录号: WOS:000368322200007
产权排序: 2
摘要: 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.
语种: 英语
WOS标题词: Science & Technology ; Physical Sciences
类目[WOS]: Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
关键词[WOS]: CHEMICAL-VAPOR-DEPOSITION ; INITIO MOLECULAR-DYNAMICS ; COUPLED ELECTRON-TRANSFER ; TOTAL-ENERGY CALCULATIONS ; ATOMIC LAYER DEPOSITION ; SILICON QUANTUM DOTS ; RARE-EARTH-OXIDES ; WAVE BASIS-SET ; AB-INITIO ; NONADIABATIC DYNAMICS
研究领域[WOS]: Chemistry ; Physics
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sia.cn/handle/173321/17222
Appears in Collections:广州中国科学院沈阳自动化研究所分所_期刊论文

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作者单位: 1.Department of Chemistry, University of South Dakota, Vermillion, SD, United States
2.Shenyang Institute of Automation, Guangzhou, Chinese Academy of Sciences, Guangzhou, China
3.Center for Computationally Assisted Science and Technology, North Dakota State University, Fargo, ND, United States
4.Department of Chemistry and Biochemistry, North Dakota State University, Fargo, ND, United States

Recommended Citation:
Han, Yulun,Meng QG,Rasulev, Bakhtiyor,et al. Photofragmentation of the Gas-Phase Lanthanum Isopropylcyclopentadienyl Complex: Computational Modeling vs Experiment[J]. Journal of Physical Chemistry A,2015,119(44):10838-10848.
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文件名: Photofragmentation of the Gas-Phase Lanthanum Isopropylcyclopentadienyl Complex Computational Modeling vs Experiment.pdf
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