In:
Chinese Journal of Chemical Physics, AIP Publishing, Vol. 27, No. 2 ( 2014-04-27), p. 181-188
Abstract:
According to the nonequilibrium solvation theory studies, a constrained equilibrium principle is introduced and applied to the derivations of the nonequilibrium solvation energy, and a reasonable expression of the spectral shift of the electronic absorption spectra is deduced. Furthermore, the lowest transition of p-nitroaniline (pNA) in water is investigated by time-dependent density functional theory method. In addition, the details of excited state properties of pNA are discussed. Using our novel expression of the spectral shift, the value of −0.99 eV is obtained for π→π* transition in water, which is in good agreement with the available experimental result of −0.98 eV.
Type of Medium:
Online Resource
ISSN:
1674-0068
,
2327-2244
DOI:
10.1063/1674-0068/27/02/181-188
Language:
English
Publisher:
AIP Publishing
Publication Date:
2014
detail.hit.zdb_id:
1106530-8
detail.hit.zdb_id:
2381472-X
SSG:
6,25
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