long range Liesbeth M. C. Janssen, Gerrit C. Groenenboom, Ad van der Avoird, Piotr S. Żuchowski, and Rafał Podeszwa Theoretical Chemistry, Institute for Molecules and Materials (IMM), Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands Department of Chemistry, Durham University, South Road, DH1 3LE, United Kingdom Institute of Chemistry, University of Silesia, Szk...

Using the core-mass approach, we have generated a vibrational-mass surface for the triatomic H3+. The coordinate-dependent masses account for the off-resonance nonadiabatic coupling and permit a very accurate determination of the rovibrational states using a single potential energy surface. The new, high-precision measurements of 12 rovibrational transitions in the ν2 bending fundamental of H3+...

We report six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption of the system H2/Pd(100) using an ab initio potential energy surface. We focus on rotational effects in the steering mechanism, which is responsible for the initial decrease of the sticking probability with kinetic energy. In addition, steric effects are briefly discussed. Typeset usin...

Reaction temperature plays a major role in product selectivity in the oscillatory mode of the palladium-catalyzed phenylacetylene oxidative carbonylation reaction. At 40 °C, dimethyl (2Z)-2-phenyl-2-butenedioate is the major product whereas at 0 °C the major product is 5,5-dimethoxy-3-phenyl-2(5H)-furanone. The occurrence of oscillations in pH coincides with an increase in the rate of phenylace...

Non-radiative surface plasma oscillations in a semi-infinite metal are quantized by using a hydrodynamic jellium model for electrons in the metal. In consequence of the quantization, the electronSF (surface plasmon) vertex function is obtained for the overall region of the surface plasmon wave vector k. In the electrostatic limit, it coincides with the usual electrostatic vertex function obtain...

In the approach to the stationary regime, a surface plasmon amplification by stimulated emission of radiation exhibits complicated and highly nonlinear dynamics with anharmonic oscillations [M. I. Stockman, J. Opt. 12, 024004 (2010)]. We demonstrate that these oscillations are due to Rabi oscillations of the quantum dot in the field of the nanoparticle. We show that oscillations may or may not ...

We discuss the stability of homonuclear and heteronuclear mixtures of 3He and 4He atoms in the metastable 2 S1 state (He∗) and predict positions and widths of Feshbach resonances by using the asymptotic-bound-state model. All calculations are performed without fit parameters, using ab initio calculations of molecular potentials. One promising very broad Feshbach resonance ( B = 72.9+18.3 −19.3 ...

In the nanochannel flow behavior with respect to expand their applications in modern systems is of utmost importance. According to the results obtained in this study, the condition of nonslip on the wall of the nanochannel is not acceptable because in the nano dimensions, slip depends on different parameters including surface roughness. In this study, keeping the side area roughness, deformatio...

A cellular automaton model is used to describe the dynamics of the catalytic oxidation of CO on a Pt(100) surface. The cellular automaton rules account for the structural phase transformations of the Pt substrate, the reaction kinetics of the adsorbed phase and diffusion of adsorbed species. The model is used to explore the spatial structure that underlies the global oscillations observed in so...