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Excited state radiationless decay process with Duschinsky rotation effect: Formalism and implementation
Peng, Qian; Yi, Yuanping; Shuai, Zhigang; Shao, Jiushu
刊名JOURNAL OF CHEMICAL PHYSICS
2007-03-21
DOI10.1063/1.2710274
126期:11
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]RESTRICTED INTRAMOLECULAR ROTATION ; AGGREGATION-INDUCED EMISSION ; AB-INITIO CALCULATIONS ; POLYATOMIC-MOLECULES ; LIGHT-EMISSION ; THERMAL-STABILITY ; ELECTRONIC STATES ; S1 STATE ; TRANSITIONS ; SPECTROSCOPY
英文摘要Duschinsky rotation effect is a simple and effective way to characterize the difference between the ground state and excited state potential energy surfaces. For complex molecules, harmonic oscillator model is still the practical way to describe the dynamics of excited states. Based on the first-order perturbation theory a la Fermi golden rule, the authors have applied the path integral of Gaussian type for the correlation function to derive an analytic formalism to calculate the internal conversion rate process with Duschinsky rotation effect being taken into account. The validity of their formalism is verified through comparison with previous work, both analytically for the case of neglecting Duschinsky rotation and numerically for the ethylene molecules with two-mode mixing. Their expression is derived for multimode mixing.
语种英语
WOS记录号WOS:000245120400014
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被引频次:74[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140527
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, BNLMS, Key Lab Organ Solids, Beijing 100080, Peoples R China
2.Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China
3.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
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Peng, Qian,Yi, Yuanping,Shuai, Zhigang,et al. Excited state radiationless decay process with Duschinsky rotation effect: Formalism and implementation[J]. JOURNAL OF CHEMICAL PHYSICS,2007,126(11).
APA Peng, Qian,Yi, Yuanping,Shuai, Zhigang,&Shao, Jiushu.(2007).Excited state radiationless decay process with Duschinsky rotation effect: Formalism and implementation.JOURNAL OF CHEMICAL PHYSICS,126(11).
MLA Peng, Qian,et al."Excited state radiationless decay process with Duschinsky rotation effect: Formalism and implementation".JOURNAL OF CHEMICAL PHYSICS 126.11(2007).
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