Fig. 4: Wave-packet dynamics in isolated and solvated pyrazine molecules.
From: Electronic dynamics created at conical intersections and its dephasing in aqueous solution
a, Adiabatic potential-energy surfaces of the three lowest excited states of isolated pyrazine as a function of the Q8a and Q8b normal modes computed at the ADC(2)/aug-cc-pVDZ level of theory. Surfaces are coloured according to contributions of the 1B3u, 1Au and 1B2u electronic characters in the wavefunctions of the excited states. b, As in a but for solvated pyrazine calculated with two explicit water molecules hydrogen-bonded to the nitrogen atoms and COSMO. Details of the calculations are given in the Supplementary Information. c, Particle NTOs for the S1 state for geometries sampling a path around the conical intersection as indicated by arrows on the S1 surfaces in a. The colours of the isosurfaces encode the signs of the NTOs. d, Relative intensities of absorption bands characteristic of the 1Au (green) and 1B3u (red) states along a two-dimensional circular path spanned by the Q8a and Q8b normal modes encircling the 1B3u/1Au conical intersection.
