A refined evaluation of the gas-phase water-dimerization equilibrium constant within non-rigid BJH- and MCY-type potentials

Pure water vapor continuum measurements between 3100 and 4400 cm−1: Evidence for water dimer absorption in near atmospheric conditions

“…Temperature dependence of the dimerization equilibrium constant by different authors: Curtiss et al [1979] from thermal conductivity measurements in hot vapor; Slanina and Crifo [1992] prediction using BGH/G pair potential; Munoz‐Caro and Nino [1997] calculation; Ptashnik et al [2004] and this work by fitting to experimental residual (with MT continuum subtracted) using SK dimer band strengths; Harvey and Lemmon [2004] second virial coefficients B ( T ) are used to calculate K eq ( T ); Scribano et al [2006] calculation using flexible VRT‐MCYf potential energy surface.…”

Water-Dimer Stability and Its Fullerene Encapsulations

“…Although their experimental generation can be far from thermodynamic equilibrium, computational modelling of clusters has mostly worked with dimers under the equilibrium conditions. Cluster stabilities and their equilibrium populations are obviously important for both homo [14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30] and hetero-clusters. [31][32][33][34][35][36] Relative populations of water clusters, especially in saturated steam (over ice or liquid water), have been computed 21 37-44 and it has been found in the computational studies that the clustering degree increases with increasing temperature under the saturation conditions, though the finding has been by now based on the harmonic approximation only.…”

Water Dimers in the Atmosphere II: Results from the VRT(ASP-W)III Potential Surface

“…Proposed contexts include the excess atmospheric absorption of solar radiation, [1][2][3] which has been ascribed to the water dimer, "the water continuum" absorption in the far-infrared, 4 and catalysis of the formation of atmospheric H 2 SO 4 , 5,6 which has has been confirmed by experimental results in the laboratory. 7,8 In addition, the abundance of water dimers in the atmosphere may be important for modeling water condensation 9 and for the formation of radical complexes such as HO 2 ‚H 2 O, which have been predicted to exist in relatively high concentrations in the atmosphere. 10,11 As shown in the seminal work by Vaida et al, 12 the search for such a water dimer spectroscopic signature in the atmosphere requires a highly accurate determination of its concentrations.…”