We have performed a series of Car-Parrinello simulations to investigate the dissociation of H O in water. An intramolecular O-H bond length was chosen as the reaction coordinate and its value was increased in increments of 0.1 . At each point along the reaction coordinate, time-averaged ...
The minimum energy geometry corresponds to a C{sub s} hydrogen-bonded structure, with a near-linear Rn{hor{underscore}ellipsis}H-O bond, with a Rn{hor{underscore}ellipsis}H bond length of 3.0 {angstrom}. A lower bound for the binding energy is obtained as D{sub e} = 0.52 kcal mol{...
Role of the HydroxylWater Hydrogen-Bond Network in Structural Transitions and Selectivity toward Cesium in Cs 0.38 (D 1.08 H 0.54 )SiTi 2 O 7 ·(D 0.86 H 0... Role of the hydroxyl-water hydrogen-bond network in structural transitions and selectivity toward cesium in Cs0.38(D1.08H0.54)...
The O-O bond-length in the peroxide group is 1.46(1) ?. The U6+ cation occurs as part of a linear (UO2)2+ uranyl ion, and each U6+ cation is bonded to six additional O atoms, two of which are H2O groups, and four of which are O atoms of peroxide groups. The O-O bonds...
The hydrogen-bonded chain of water molecules is known to play a very important role in proton/H transfer in chemistry and biology. This kind of water chain mainly starts from a conventional hydrogen bond (HB) donor/acceptor site. Here, we report the experimental evidence of water chain formati...
The bond angle for O3–C7–O4 is 122.8(3)°, which is consistent with O=C–O group. The distances of C16=C17 and C22=C23 double bonds is 1.334(5)° Å and 1.263(6)° Å, respectively. Additionally, the crystal water can be found in this compound via a hydrogen bonding ...
Figure 2. Neutron diffraction X–H bond length data compared both to X-ray-data (light gray circles) and quantum-chemically optimized values (purple circles). Values for X = C, N, O, S, B are given. Reprinted, with permission, from [24]. Copyright 2012, by The American Chemical Socie...
D e, was found to be 1.2 kcal/mol, in close agreement with the prediction of a simple hydrogen bond model. The dipole moment, IR intensity enhancement, harmonic frequencies, and zero-point energies were also obtained. Parallel calculations for the N 2…HF complex enabled us to validate our...
The short H···O contacts shown in Fig. 3 are represented by dotted, thick, blue lines. All other H···O contacts within 1.7 Å are indicated by dotted, thin, green lines, and their bond length (Å) is also reported. For each of the latter contacts, we also show the ...
Theformation of H 2 O 2 through the two-electronphotocatalytic water oxidation reaction (WOR) is significant but encountersthe competition with the four-electron O 2 evolution reaction.Recent studies showed a crystal-phase dependence in H 2 O 2 selectivity, where high purity brookite TiO 2 (b-...