Time-dependent density functional theory study on electronic excited states of the hydrogen-bonded solute-solvent phenol-(H sub(2)O) sub(n) (n=3-5) clusters

The solute-solvent interactions of hydrogen-bonded phenol-(H sub(2)O) sub(n) (n=3-5) clusters in electronic excited states were investigated by means of the time-dependent density functional theory (TDDFT) method. The geometric structures and IR spectra in ground state, S sub(1) state, and T sub(1)...

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Veröffentlicht in:	Journal of luminescence 2011-11, Vol.131 (11), p.2279-2285
Hauptverfasser:	Wang, Se, Hao, Ce, Gao, Zhanxian, Chen, Jingwen, Qiu, Jieshan
Format:	Artikel
Sprache:	eng
Schlagworte:	Clusters Density functional theory Electronics Excitation Ground state Hydrogen bonds Infrared radiation Spectra
Online-Zugang:	Volltext
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