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As such, the predicted shape and bond angle of sp 3 hybridization is tetrahedral and 109.5°. This is in open agreement with the true bond angle of 104.45°. The difference between the predicted bond angle and the measured bond angle is traditionally explained by the electron repulsion of the two lone pairs occupying two sp 3 hybridized orbitals.
Detailed water models predict the occurrence of water clusters, as configurations of water molecules whose total energy is a local minimum. [6] [7] [8] Of particular interest are the cyclic clusters (H 2 O) n; these have been predicted to exist for n = 3 to 60. [9] [10] [11] At low temperatures, nearly 50% of water molecules are included in ...
The melting point of ordinary hexagonal ice falls slightly under moderately high pressures, by 0.0073 °C (0.0131 °F)/atm [h] or about 0.5 °C (0.90 °F)/70 atm [i] [53] as the stabilization energy of hydrogen bonding is exceeded by intermolecular repulsion, but as ice transforms into its polymorphs (see crystalline states of ice) above 209.9 ...
The spectrum of ice is similar to that of liquid water, with peak maxima at 3400 cm −1 (2.941 μm), 3220 cm −1 (3.105 μm) and 1620 cm −1 (6.17 μm) [14] In both liquid water and ice clusters, low-frequency vibrations occur, which involve the stretching (TS) or bending (TB) of intermolecular hydrogen bonds (O–H•••O).
The hydrogen bonds of water are around 23 kJ/mol (compared to a covalent O-H bond at 492 kJ/mol). Of this, it is estimated that 90% is attributable to electrostatics, while the remaining 10% is partially covalent. [95] These bonds are the cause of water's high surface tension [96] and capillary forces.
Water molecules in ice I h are surrounded by four semi-randomly directed hydrogen bonds. Such arrangements should change to the more ordered arrangement of hydrogen bonds found in ice XI at low temperatures, so long as localized proton hopping is sufficiently enabled; a process that becomes easier with increasing pressure. [104]
The first theoretical study of the water dimer was an ab initio calculation published in 1968 by Morokuma and Pedersen. [10] Since then, the water dimer has been the focus of sustained interest by theoretical chemists concerned with hydrogen bonding—a search of the CAS database up to 2006 returns over 1100 related references (73 of them in 2005).
In 1935, Linus Pauling used the ice rules to calculate the residual entropy (zero temperature entropy) of ice I h. [3] For this (and other) reasons the rules are sometimes mis-attributed and referred to as "Pauling's ice rules" (not to be confused with Pauling's rules for ionic crystals). A nice figure of the resulting structure can be found in ...