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Theoretical studies of dielectric solvation dynamics

 

作者: Xueyu Song,  

 

期刊: AIP Conference Proceedings  (AIP Available online 1999)
卷期: Volume 492, issue 1  

页码: 417-428

 

ISSN:0094-243X

 

年代: 1999

 

DOI:10.1063/1.1301540

 

出版商: AIP

 

数据来源: AIP

 

摘要:

Using a dynamical Gaussian model of solvation, we have developed a phenomenological theory of solvation dynamics. This theory is applied to compute the solvation dynamics correlation function for solutes in various solvents from time-dependent Stokes shift experiments and to compute the peak shift as a function of population period from three-pulse photon-echo experiments. Employing a quantum chemical estimate of the solute’s charge distribution, the Richard-Lee estimate of its van der Waals surface, and the measured frequency dependent dielectric constant of the pure solvent, we found the calculated results agree closely with those determined by experiments. ©2000 American Institute of Physics.

 

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