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Explicit solvent model for spectral shift of acrolein and simulation with molecular dynamics
Zhu Quan; Liu Jifeng; Fu Kexiang; Han Keli; Li Xiangyuan
关键词Nonequilibrium Solvation Molecular Dynamics Spectral Shift Explicit Solvent Model
刊名CHINESE SCIENCE BULLETIN
2006-12-01
DOI10.1007/s11434-006-2215-9
51期:24页:2951-2958
收录类别SCI
文章类型Article
WOS标题词Science & Technology
类目[WOS]Multidisciplinary Sciences
研究领域[WOS]Science & Technology - Other Topics
关键词[WOS]ELECTROSTATIC FREE-ENERGY ; NONEQUILIBRIUM SOLVATION ; APPROXIMATION ; PROGRAM ; STATES ; FIELD
英文摘要By introducing the concept of spring energy of permanent dipole and taking the conformations of solvent molecules into account, the formulas of electrostatic solvation energy in equilibrium and nonequilibrium are derived from the explicit solvent scheme, with the spatial distribution of the discrete permanent charges and induced dipoles of the solvent molecules involved. The energy change of solute due to the variation of wave function from the case of vacuum to that in solution is estimated by treating the solvent effect as external field in the iteration cycles of the self-consistent field. The expression for spectral shift is deduced and applied to the processes of light absorption and emission in solution. According to the new formulations, the averaged solvent electrostatic potential/molecular dynamics program is modified and adopted to investigate the equilibrium solvation energy of water molecule and spectral shift of acrolein.
语种英语
WOS记录号WOS:000243990800003
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被引频次:2[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/321008/139973
专题中国科学院大连化学物理研究所
作者单位1.Sichuan Univ, Coll Chem Engn, Chengdu 610065, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
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GB/T 7714
Zhu Quan,Liu Jifeng,Fu Kexiang,et al. Explicit solvent model for spectral shift of acrolein and simulation with molecular dynamics[J]. CHINESE SCIENCE BULLETIN,2006,51(24):2951-2958.
APA Zhu Quan,Liu Jifeng,Fu Kexiang,Han Keli,&Li Xiangyuan.(2006).Explicit solvent model for spectral shift of acrolein and simulation with molecular dynamics.CHINESE SCIENCE BULLETIN,51(24),2951-2958.
MLA Zhu Quan,et al."Explicit solvent model for spectral shift of acrolein and simulation with molecular dynamics".CHINESE SCIENCE BULLETIN 51.24(2006):2951-2958.
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