title: Hydrogen-Bonded Networks in Hydride Water Clusters, F-(H2O)n and Cl-(H2O)n: Cubic Form of F-(H2O)7 and Cl-(H2O)7.
abstract: The anion-water bonds and hydrogen bonds between water molecules in X(-)(H(2)O)(n) (X = F and Cl, n = 3-7) clusters are analyzed by evaluating the charge-transfer (CT) and dispersion terms for every pair of ions and molecules with the perturbation theory based on the locally projected molecular orbitals. In particular, the relative stabilities and the bond strengths in all 11 distinct cubic X(-)(H(2)O)(7) isomers are analyzed by classifying the ligand water (L) with the numbers of the donating (n) and accepting (m) OHs as LD(n)A(m). The number of LD(0)A(2) waters determines the relative stability. It is demonstrated that the strengths of the anion-ligand bonds are strongly influenced by two other hydrogen bonds of the water molecules adjacent to the ligand. When the model theory of Mulliken's charge-transfer interaction is applied to the anion-ligand and water-water hydrogen bonds, the dependence of the bond strengths on the chains of the hydrogen bonds is explained.
authors.affiliation: Department of Life and Environmental Sciences, Graduate School of Engineering, Chiba Institute of Technology , Tsudanuma, Narashino, Chiba 275-0016, Japan.
authors.forename: Chiaki
authors.initials: C
authors.lastname: Ishibashi
authors.affiliation: Department of Chemistry, Faculty of Science and Technology, Keio University , Hiyoshi, Kohoku, Yokohama 223-8522, Japan.
authors.forename: Suehiro
authors.initials: S
authors.lastname: Iwata
authors.affiliation: Department of Life and Environmental Sciences, Graduate School of Engineering, Chiba Institute of Technology , Tsudanuma, Narashino, Chiba 275-0016, Japan.
authors.forename: Kaoru
authors.initials: K
authors.lastname: Onoe
authors.affiliation: Department of Life and Environmental Sciences, Graduate School of Engineering, Chiba Institute of Technology , Tsudanuma, Narashino, Chiba 275-0016, Japan.|Department of Chemistry, Center of Education, Chiba Institute of Technology , Shibazono, Narashino, Chiba 275-0023, Japan.
authors.forename: Hidenori
authors.initials: H
authors.lastname: Matsuzawa