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. 2017 Jun 5;147(16):161702. doi: 10.1063/1.4984113

FIG. 1.

FIG. 1.

Potential energy surfaces for rotation around dihedral angles in 1-propanol from the Drude and MPID calculations are performed for the (a) C–C–C–O and (b) C–C–O–H torsions. The dependence of total dipole moment of the molecule on those torsions is shown in (c) and (d), respectively.