In this Letter, novel form of solvatochromic shifts for absorption and emission spectra are proposed. As a typical test, the lowest transitions of s-trans-acrolein in aqueous solution are investigated. The obtained absorption solvent shift of 0.22 eV is in good agreement with the experimental value of 0.20 eV. In addition, we predict emission solvent shift of -0.16 eV. This value seems more reasonable comparing with the value of -0.12 eV by the traditional theory. The contributions to the shift are discussed and electrostatic polarization components are found to be crucial for electronic spectra of acrolein in water. Crown
Bibliographical noteFunding Information:
This work is supported by the National Natural Science Foundation of China ( 20903067 ), and faculty startup Fund of Sichuan University ( 2082204154001 ).
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