Ab initio investigation of the topology and properties of three-dimensional clusters of water (H2O)n

Isothermal isobaric molecular dynamics simulation of water

“…They found that the coordination hydrogen number (n) per molecule is (n = 2) in the area close to this interface, whereas (n = 4) in the bulk liquid. In a recent quantum calculation study [26] we observe that the mean charge on oxygen atoms per molecule increases with the cluster size, a result found to be consistent with the Morokuma's [27][28][29] analysis of the total interaction energy. Indeed, it is observed that the main components responsible in the stability of large clusters are the electrostatic energy (DE electrostatic ) and charge transfer energy (DE chargetransfer ) and these components decrease when the cluster size increases.…”

Structural studies of the water pentamer

“…Electrostatic interactions have been suggested as significant stabilization factors for hydrogen bonded microclusters [13,[23][24][25][26][37][38][39]. For the water tetramer [23], hexamer [24], the methanol tetramer [25], and the carbonic acid dimer [26], the electrostatic contributions to cluster stabilization have been postulated to arise from orientations of the dipole components along polar bonds, resulting in networks of favorable dipole-dipole interactions.…”

“…Theoretical calculations mainly use the cyclic pentamer to evaluate the efficiency of theoretical methods, or to investigate evolution of properties of water clusters of increasing sizes [9,[12][13][14][15][16][17]. A methodic characterization of the W 5 PES was given by Miyake and Aida [18], they reported 161 topologically different hydrogen bonding patterns that produced a few geometrical motifs and a total of 21 stable minima at the HF/6-31G ⁄ level.…”

Ab initio investigation of water clusters (H2O)n (n = 2–34)

“…So far, the properties of small water clusters (H 2 O) n ( n = 2–6) have been extensively studied experimentally 3–9 and theoretically 10–18. A number of previous studies 3, 4 showed that the most stable structure of water dimer was of C s symmetry and that it had a single hydrogen bond with a strength of 5.44 ± 0.7 kcal/mol.…”