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  5. Damp-harmonic Franck-Condon simulation for the absorption and fluorescence spectra of HP and MP in s

Damp-harmonic Franck-Condon simulation for the absorption and fluorescence spectra of HP and MP in s

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：yuxiaohe19861111
【摘 要】
：
Damped harmonic osc illators are ut ilized to calculate Franck-Condon factors within displaced harmonic oscillator approximat ion.This is practically done by scaling unper turbed Hess ian matr ix that
【作 者】
：
Jin Lyu Fenglong Gu Chaoyuan Zhu 
【机 构】
：
Key Laboratory of Theoretical Chemistry of Environment,Ministry of Educatio,School of Chemistry & En
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年10期
【关键词】
：
Damped harmonic oscillators Franck-Condon factors 1-hydroxypyrene-2-carbaldehyde 
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　　Damped harmonic osc illators are ut ilized to calculate Franck-Condon factors within displaced harmonic oscillator approximat ion.This is practically done by scaling unper turbed Hess ian matr ix that represents loca l modes of force constants for molecule in gaseous phase,and then by diagona liz ing per turbed Hess ian matr ix it results indirect modif icat ion of Huang–Rhys factors which represent nor-mal modes of solute molecule per turbed by solvent environment.
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