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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
KeywordNonequilibrium Solvation Molecular Dynamics Spectral Shift Explicit Solvent Model
Source PublicationCHINESE SCIENCE BULLETIN
2006-12-01
DOI10.1007/s11434-006-2215-9
Volume51Issue:24Pages:2951-2958
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology
WOS SubjectMultidisciplinary Sciences
WOS Research AreaScience & Technology - Other Topics
WOS KeywordELECTROSTATIC FREE-ENERGY ; NONEQUILIBRIUM SOLVATION ; APPROXIMATION ; PROGRAM ; STATES ; FIELD
AbstractBy 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.
Language英语
WOS IDWOS:000243990800003
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139973
Collection中国科学院大连化学物理研究所
Affiliation1.Sichuan Univ, Coll Chem Engn, Chengdu 610065, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
Recommended Citation
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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