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Accurate OH Bond Angle Determination in Trigonal Crystals

Polarized optical absorption spectroscopy is a standard technique used for determining the bond angle of an OH dipole aligned at an angle, θ, to the threefold c-axis of a trigonal crystal. Optical absorption spectra are measured with the electric vector, E, of the incident light both perpendicular and parallel to the trigonal symmetry axis. The dipole bond angle is usually calculated with the use of the following expression: (α⊥c)/(α∥c) = (1.5 sin2θ)/(3 cos2θ) = (1/2) tan2θ where θ is the OH dipole bond angle to the c-axis, and α⊥c and α∥c are the absorption coefficients of the measured IR bands with E⊥c and E∥c, respectively.