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• W2040574465 abstract "Pure rotational spectra of the ground vibrational states of eight isotopologues of H2O⋯AgF have been measured and analysed to determine rotational and centrifugal distortion constants. The molecular structure and spectroscopic parameters determined from the experimental data are presented alongside the results of calculations at the CCSD(T) level. Both experiment and theory are consistent with structures that are non-planar at equilibrium. In the determined r0 geometry, the heavy atoms are collinear while the local C2 axis of the water molecule intersects the axis defined by the heavy atoms at an angle, ϕ = 41.9(11)°. The equilibrium geometry thus has Cs symmetry. In the zero-point state, however, the molecule is effectively planar, undergoing rapid inversion between two equivalent structures where ϕ has equal magnitude but opposite sign. The ab initio calculations confirm that the timescale of this inversion is at least an order of magnitude faster than that of rotation of the molecule in the lowest rotational energy levels. The molecular geometries are rationalized using simple rules that invoke the electrostatic interactions within the complexes." @default.
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• W2040574465 date "2011-05-01" @default.
• W2040574465 modified "2023-09-23" @default.
• W2040574465 title "Monohydrate of argentous fluoride: H2O⋯AgF characterised by rotational spectroscopy and ab initio calculations" @default.
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• W2040574465 doi "https://doi.org/10.1016/j.jms.2011.03.004" @default.
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