Reference axis system and phases of symmetry curvilinear coordinates. is the molecular symmetry plane and the axis bisects the angle. representation, customarily used for prolate top molecules (Ref. 31).
Self-consistent-field values for the static dipole polarizability of .
(Å), (deg Å), and (Å), Eqs. (1)–(3), dependence of the linear response and the orbital-relaxed finite field static dipole polarizability.
Electron correlation corrected values of the static dipole polarizability of with , PA (Ref. 19), and KE4 basis sets at the experimental geometry and .
Comparison of theoretical predictions for static and dynamic at dipole polarizability of . and (averaged zero-point geometry).
CCDS(T) energies and orbital-relaxed finite field values of the static dipole polarizability of with POL1 (Ref. 36), Nasa-Ames-ANO (Ref. 37), (Ref. 34), (Ref. 34), KT3, KT4, , PA (Ref. 19), PA1, PA2, and PA3 basis sets. and .
Fitted coefficients of Eq. (4) up to for the diagonal Cartesian components of the ab initio linear response dipole polarizability of at the level of theory.
Fitted coefficients of Eq. (4) up to for the Cartesian component of the ab initio linear response dipole polarizability of at the level of theory.
Comparison of experimental and theoretical Raman intensity activity coefficients and depolarization ratios (in parentheses) of , , and vibrational bands of the molecule calculated at different levels of theory.
Vibrational averages to the ab initio linear response dipole polarizability at and at for the six lowest energy vibrational states of , , and HDO molecules. in HDO molecule (Ref. 43) and there exists a slight contribution for the reference axis system used in this work, Fig. 1.
Comparison of the vibrational average of the static dipole polarizability for the ground vibrational state of molecule.
Comparison of the ZPVCs to the mean and anisotropy of the static dipole polarizability for the ground vibrational state of , , and HDO molecules.
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