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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
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
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记录号: WOS:000368322200007
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
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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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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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