Showing papers on "Water cluster published in 1988"
TL;DR: In this paper, the AM1 C s dimer is shown to be 2.0 kcal less stable than an unusual cyclic bifurcated structure (approximately C 2h symmetry) in which one of the lone pairs of electrons from each water molecule bisects the H 2 O ǫ bond angle of the other molecule.
38 citations
TL;DR: In this paper, the optical absorption spectra of the excess electrons produced by flash photoionization of reversed micelles were investigated as a function of the water cluster size, and it was shown that the shape of the absorption spectrum as well as the lifetimes of excess electrons are in partial contradiction of the results reported in the literature.
Abstract: Excess electrons have been produced by flash photoionization of OH– in the water pool of reversed micelles. The optical absorption spectra of these electrons have been investigated as a function of the water cluster size. The results indicate that the shape of the absorption spectra as well as lifetimes of the excess electrons are in partial contradiction of the results reported in the literature.
9 citations
01 Jan 1988
TL;DR: In this article, small water clusters are simulated at T = 263 K using Stillinger-Rahman effective pair potentials for the (rigid body) water-water interactions, and a special Bennett technique is used to calculate the configurational free energy difference, C(n), between the n and (n-1) molecule water clusters.
Abstract: Small water clusters (containing n = 2, 6, 13, 18, 24, 40 and 60 water molecules) are simulated at T = 263 K using Stillinger-Rahman effective pair potentials for the (rigid body) water-water interactions. In this Monte Carlo simulation a special (Bennett) technique is used to calculate the configurational free energy difference, C(n), between the n and (n-1) molecule water clusters. When this quantity is plotted versus n−1/3, the slope gives Ω where Ω is the excess surface entropy per molecule (which to first order is T independent). From Ω, one can obtain an effective surface tension for small water clusters over a useful range of temperatures.
3 citations
01 Jan 1988
TL;DR: In this article, the effect of the environment on the electronic structure of a (bio)polymer is considered. But this is restricted to the case of DNA and proteins, which are not found in a vacuum but exist rather surrounded by a medium.
Abstract: Polymers, especially biopolymers, are not found in a vacuum but exist rather surrounded by a medium (DNA and proteins are in an aqueous solution, with K + counterions in the case of DNA, and a smaller number of other ions around both). Hence it is important to consider the effect of the environment on the electronic structure of a (bio)polymer.