We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. We benchmark and compare different implementations of quantum chemical wave function based theories in order to verify the reliability of the predicted adsorption energies and the employed approximations. Further...

We have used laser ablation and helium buffer-gas cooling to produce titanium-helium van der Waals molecules at cryogenic temperatures. The molecules were detected through laser-induced fluorescence spectroscopy. Ground-state Ti(a^{3}F_{2})-He binding energies were determined for the ground and first rotationally excited states from studying equilibrium thermodynamic properties, and found to ag...

We present a new type of the Hamiltonian replica-exchange method, where the van der Waals radius parameter and not the temperature is exchanged. By decreasing the van der Waals radii, which control spatial sizes of atoms, this Hamiltonian replica-exchange method overcomes the steric restrictions and energy barriers. Furthermore, the simulation based on this method escapes from the local-minimum...

We discuss instability and existence issues for the nonlocal bistable equation. This model arises as the Euler-Lagrange equation of a nonlocal, van der Waals type functional. Taking the viewpoint of the calculus of variations, we prove that for a class of nonlocalities this functional does not admit nonconstant C local minimizers. By taking variations along nonsmooth paths, we give examples of ...

The gluon-exchange contribution to J/ψ-nucleon scattering is shown to yield a sizeable scattering length of about -0.25 fm, which is consistent with the sparse available data. Hadronic corrections to gluon exchange which are generated by ρπ and DD intermediate states of the J/ψ are shown to be negligible. We also propose a new method to study J/ψ-nucleon elastic scattering in the reaction π+d→ ...

The peridynamic method is used here to analyse the effect of van der Waals forces on the mechanical behaviour and strength and toughness properties of three-dimensional nanofibre networks under imposed stretch deformation. The peridynamic formulation allows for a natural inclusion of long-range forces (such as van der Waals forces) by considering all interactions as ‘long-range’. We use van der...

In this article, we are interested in the simulation of phase transition in compressible flows, with the isothermal Euler system, closed by the van-der-Waals model. We formulate the problem as an hyperbolic system, with a source term located at the interface between liquid and vapour. The numerical scheme is based on [1, 5]. Compared with previous discretizations of the van-der-Waals system, th...

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...