Figure 5
Fit of the experimental spectrum of the Br- ion in methanol, performed with asymmetric shells. Upper panel: from top to bottom, the (k), (k) and (k) asymmetric peak contributions, their sum compared with the experimental spectrum, and the residual are shown. Lower panel: fit performed without including the (k) signal. From top to bottom, the total theoretical signal compared with the experimental spectrum, and the residual are shown. |