Novel water clusters in the crystalline state: structures of a symmetrical, cyclic hexamer and an 'opened-cube' octamer.

Structures and energetics of the water heptamer: Comparison with the water hexamer and octamer

Water clusters on Cu(110): chain versus cyclic structures.

Water clusters are assembled and imaged on Cu(110) by using a scanning tunneling microscope. Water molecules are arranged along the Cu row to form "ferroelectric" zigzag chains of trimer to hexamer. The trimer prefers the chain form to a cyclic one in spite of the reduced number of hydrogen bonds, highlighting the crucial role of the water-substrate interaction in the clustering of adsorbed wat...

Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism.

The nature of the intermolecular forces between water molecules is the same in small hydrogen-bonded clusters as in the bulk. The rotational spectra of the clusters therefore give insight into the intermolecular forces present in liquid water and ice. The water hexamer is the smallest water cluster to support low-energy structures with branched three-dimensional hydrogen-bond networks, rather t...

Nonrigid Group Theory of Water Clusters ( Cyclic Forms): (H2O)i for 2<=i<=6

The character table of the fully nonrigid water cluster (cyclic forms), (H_{2}O){_i}, with C{_ih} symmetry derived for the first time, for 2<=i <=6. The group of all feasible permutations is the wreath product of groups S{_i}[S{_2}] which consists of i!2i operations for i = 2, ..., 6 divided into ( w.r.t) 5, 10, 20, 36, 65 conjugacy classes and 5, 10, 20, 36, 65 irreducible representations resp...

The thermodynamic and ground state properties of the TIP4P water octamer.

Several stochastic simulations of the TIP4P [W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983)] water octamer are performed. Use is made of the stereographic projection path integral and the Green's function stereographic projection diffusion Monte Carlo techniques, recently developed in one of our groups. The importance sampling for th...