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.
Original language | English (US) |
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Pages (from-to) | 181-188 |
Number of pages | 8 |
Journal | Chinese Journal of Chemical Physics |
Volume | 27 |
Issue number | 2 |
DOIs | |
State | Published - Apr 27 2014 |
Keywords
- Constrained equilibrium
- Nonequilibrium solvation theory
- Solvent reorganization energy
- Spectral shift