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. Author manuscript; available in PMC: 2012 Aug 31.
Published in final edited form as: J Am Chem Soc. 2011 Aug 10;133(34):13236–13239. doi: 10.1021/ja2042589

Figure 3.

Figure 3

Field-induced frequency shifts of the phosphate vibrations calculated by DFT. Shifts in the anharmonic symmetric (red) and antisymmetric (black) stretch vibrational frequencies, Δν̄, of dimethyl phosphate as a function of applied electric field, F. The main panel shows the shifts calculated for a field applied along the C2 axis of the PO2− group, and the inset shows the shifts for a field applied along the O—O axis of PO2−.