In this Letter we present integral cross sections for the F + HD reaction on the well-studied Stark-Werner (SW) potential energy surface. Time-independent quantum reactive scattering calculations were carried out using very small energy intervals, that can resolve sharp van der Waals resonance structures. It has been found that the sharp van der Waals resonance features still survive in the cal...

The bonding situation in mercury-alkali diatomics HgA ((2)Sigma(+)) (A = Li, Na, K, Rb) has been investigated employing the relativistic all-electron method Normalized Elimination of the Small Component (NESC), CCSD(T), and augmented VTZ basis sets. Although Hg,A interactions are typical of van der Waals complexes, trends in calculated D(e) values can be explained on the basis of a 3-electron 2...

Experimental and theoretical results are presented on the spectroscopy of transition states and pre-reactive van der Waals wells using negative ion photodetachment. Several benchmark reactions are discussed, including the F + H2, OH + H2, and F + OH reactions, as well as the isomerization of cyclo-octatetraene. Photoelectron spectra of clustered transtion state precursor anions are presented, w...

Understanding thermal transport in nanostructured materials is important for the development of energy conversion applications and the thermal management of microelectronic and optoelectronic devices. Most nanostructures interact through van der Waals interactions, and these interactions typically lead to a reduction in thermal transport. Here, we show that the thermal conductivity of a bundle ...

The title compound, C(24)H(25)Br, packs efficiently in the crystal structure with no solvent-accessible voids and several inter-molecular H⋯H contacts approximating the sum of the van der Waals radii. The mol-ecule is quite crowded, with intra-molecular Br⋯H and C⋯H contacts ca 0.38 and 0.30 Å, respectively, less than the sum of the corresponding van der Waals radii. All cyclo-hexyl rings adopt...

Theories of wetting of liquids on solid surfaces under the condition that van der Waals force is dominant are briefly reviewed. We show theoretically that Zisman’s empirical equation for wetting of liquids on solid surfaces is a linear approximation of the Young–van der Waals equation in the wetting region, and we express the two parameters in Zisman’s empirical equation in terms of the dielect...

For a droplet or a bubble of dimensions below 100 nm, long-range surface forces such as long-range van der Waals forces can compete with capillarity, which leads to a size dependence of the contact angle. This is discussed in this work, where we also show that the effect cannot simply be described by a normalized line tension. We calculate interfacial profiles for typical values of van der Waal...

We have computed the entropy of liquid water using a two-phase thermodynamic model and trajectories generated by ab initio molecular dynamics simulations. We present the results obtained with semilocal, hybrid, and van der Waals density functionals. We show that in all cases, at the experimental equilibrium density and at temperatures in the vicinity of 300 K, the computed entropies are underes...

We show that the usual sum of R-6 contributions from elements separated by distance R can give qualitatively wrong results for the electromagnetically nonretarded van der Waals interaction between nonoverlapping bodies. This occurs for anisotropic nanostructures that have a zero electronic energy gap, such as metallic nanotubes or nanowires, and nanolayered systems including metals and graphene...

After a brief introduction to the Ðeld of atom optics and to atomic mirrors, we present experimental results obtained in our group during the last two years while studying the reÑection of rubidium atoms by an evanescent wave. These involve the Ðrst measurement of the van der Waals force between an atom in its ground state and a dielectric wall, as well as the demonstration of a reÑection grati...