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. Author manuscript; available in PMC: 2022 Nov 4.
Published in final edited form as: J Phys Chem B. 2021 Oct 26;125(43):12072–12081. doi: 10.1021/acs.jpcb.1c06360

Figure 4.

Figure 4.

(A) Imaginary chiral (psp) SFG response of an (L-) LK7β pentamer at the vacuum-water interface with different treatments of O-H/O-H vibrational coupling. (B) Imaginary achiral (ssp) SFG response of the same (L-) LK7β system. (C) Intramolecular and intermolecular coupling magnitudes for the chiral SFG response between O-H groups among waters in the LK7β system as a function of dipole-dipole distance, where each dot represents coupling between two OH groups for one configuration obtained from an MD trajectory. The mean and standard deviation are given for each type of coupling. The intramolecular couplings (red) are given for a single distance (1.14 Å) and thus correspond to a vertical line. (D) Fraction of total chiral SFG response (the sum of the absolute values of the responses for all frequencies) versus intermolecular coupling distance cutoff, where the distances were computed using effective dipole locations for each O-H bond.