The hydrated electron eaq − has long been a species of considerable interest, studied extensively by both experimental and theoretical methods. Several recent papers have focused on the relation between eaq − and its cluster analog, H2O n , exploring, for example, the connection between the dynamics of the bulk hydrated electron and those of the excess electron in water clusters. A key question...

The electron capture dynamics of halocarbon and its water complex have been investigated by means of the full dimensional direct density functional theory molecular dynamics method in order to shed light on the mechanism of electron capture of a halocarbon adsorbed on the ice surface. The CF(2)Cl(2) molecule and a cyclic water trimer (H(2)O)(3) were used as halocarbon and water cluster, respect...

Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for cluster, solid, and liquid forms of water. Recent work has stressed the importance of DFT errors in describing dispersion, but we note that errors in other parts of the energy may also contribute. We obtain information about the nature of DFT errors by using a ...

We have measured fragmentation cross sections of protonated water cluster cations (H(2)O)(n=30-50)H(+) by collision with water molecules. The clusters have well-defined sizes and internal energies. The collision energy has been varied from 0.5 to 300 eV. We also performed the same measurements on deuterated water clusters (D(2)O)(n=5-45)D(+) colliding with deuterated water molecules. The main f...

Various multivariate methods were used to analyze datasets of river water quality for 11 variables measured at 20 different sites surrounding Lake Taihu from 2006 to 2010 (13,200 observations), to determine temporal and spatial variations in river water quality and to identify potential pollution sources. Hierarchical cluster analysis (CA) grouped the 12 months into two periods (May to November...

Low secondary ion yields from organic and biological molecules are the principal limitation on the future exploitation of time of flight-secondary ion mass spectrometry (TOF-SIMS) as a surface and materials analysis technique. On the basis of the hypothesis that increasing the density of water related fragments in the ion impact zone would enhance proton mediated reactions, a prototype water cl...

The functional gene amoA was used to compare the diversity of ammonia-oxidizing bacteria (AOB) in the water column and sediment-water interface of the two freshwater lakes Plusssee and Schöhsee and the Baltic Sea. Nested amplifications were used to increase the sensitivity of amoA detection, and to amplify a 789-bp fragment from which clone libraries were prepared. The larger part of the sequen...

Since its discovery over 50 years ago, the "structure" and properties of the hydrated electron have been a subject for wonderment and also fierce debate. In the present work we seriously explore a minimal model for the aqueous electron, consisting of a small water anion cluster embedded in a polarized continuum, using several levels of ab initio calculation and basis set. The minimum energy "ze...

Hydrated trivalent rare earth metal ions containing yttrium and all naturally abundant lanthanide metals are formed using electrospray ionization, and the structures and reactivities of these ions containing 17-21 water molecules are probed using blackbody infrared radiative dissociation (BIRD) and infrared action spectroscopy. With the low-energy activation conditions of BIRD, there is an abru...