Spectral Shift of π-π* Transition for p-Nitroaniline Based on a New Expression of Nonequilibrium Solvation Energy (cited: 1)
- Received Date: 2013-10-31
- Nonequilibrium solvation theory, Spectral shift, Solvent reorganization energy, Constrained equilibrium
Abstract: According to the nonequilibrium solvation theory studies, a constrained equilibrium prin-ciple 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 de-duced. 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.
|Citation:||Jian Li, Hai-sheng Ren, Jian-yi Ma, Xiang-yuan Li. Spectral Shift of π-π* Transition for p-Nitroaniline Based on a New Expression of Nonequilibrium Solvation Energy (cited: 1)[J]. Chinese Journal of Chemical Physics , 2014, 27(2): 233-239. doi: 10.1063/1674-0068/27/02/181-188|