Fig. 2: Time-resolved differential absorbance spectra of pyrazine in the gas and aqueous-solution phases.
From: Electronic dynamics created at conical intersections and its dephasing in aqueous solution
a,e, Carbon K-edge excited-state XAS spectra calculated at the RASPT2/RAS2(10e,8o) level for both the FC and the relaxed geometry for the first valence excited state (S1), with (e) and without (a) the PCM. Asterisks indicate cases with the PCM. GS, ground state; min., minimum. b,f, As in a and e at the nitrogen K-edge, calculated with (f) and without (b) the PCM. c,d, Time-resolved differential absorbance spectra at the carbon (c) and nitrogen (d) K-edges of gaseous pyrazine. g,h, Time-resolved differential absorbance spectra at the carbon (g) and nitrogen (h) K-edges of 5 M aqueous pyrazine.
