Scattering data, measured for rare gas–rare gas systems under high angular and energy resolution conditions, have been used to probe the reliability of a recently proposed interaction potential function, which involves only one additional parameter with respect venerable Lennard-Jones (LJ) model is hence called Improved (ILJ). The ILJ eliminates most inadequacies at short- long-range LJ model. Further tests performed by comparing calculated vibrational spacings experimental values energies...

Integral cross-section measurements for the system water-H(2) in molecular-beam scattering experiments are reported. Their analysis demonstrates that average attractive component of intermolecular potential well region is about 30% stronger than dispersion and induction forces would imply. An extensive detailed theoretical electron charge displacement accompanying interaction, over several crucial sections energy surface (PES), shows interaction accompanied by transfer (CT) observed...

We describe and analyze in depth a series of molecular beam scattering experiments, first reported by Aquilanti et al. (Angew. Chemie Int. Ed. 2005, 44, 2356.), proving that measurable bond stabilization component beyond the van-der-Waals forces is present prototypal hydrophobic interaction water with noble gases (Ng). The experimental integral cross-section data, exhibiting fully resolved "glory" interference pattern velocity dependence, are here quantitatively analyzed characterized...

Boron nitride nanotubes are promising structures as far gas adsorption process is concerned.

Exciton dissociation and charge recombination processes in organic semiconductors, with thermal effects taken into account, are described this paper. Here, we analyzed the mechanisms of polaron-excitons free carriers consequent those under on two parallel π-conjugated polymers chains electronically coupled. Our results suggest that exciton a single molecule give rise to localized, polaron-like carrier. Besides, concluded case interchain processes, bimolecular polaron does not lead an usual...

The adsorption of a CO₂ molecule on the vacancy defect type armchair (5,5) and zigzag (10,0) single-walled boron nitride nanotubes was studied based Density Functional Theory (DFT).

We have carried out molecular-beam scattering experiments and high-level ab initio investigations on the potential energy surfaces of a series noble-gas-Cl2 adducts. This effort has permitted construction simple, reliable easily generalizable analytical model formulation, which is based few physically meaningful parameters interacting partners transparently shows origin, strength, stereospecificity various interaction components. The results demonstrate quantitatively beyond doubt that...

Abstract We present an analysis of the Whittaker–Hill equation in view its usefulness quantum mechanics when periodic potentials are involved. The transformation due to Ince leads polynomial solutions which have not attracted much attention so far applications. With respect Mathieu equation, here we additional parameter, permits describe a variety phenomena, including treatment torsional motion flexible molecules. Examples discussed, with particular payed case H 2 O and similar © 2009 Wiley...

Electron density redistribution upon the formation of water–methane complex arises from polarisation and charge transfer effects.

We report new high resolution molecular beam experiments aimed at characterizing the intermolecular interaction in NH3–Ng (Ng = He, Ne, Ar, Kr, Xe) weakly bound complexes. Integral cross section data are obtained over a sufficiently wide velocity range and with rotationally hot NH3 molecules to produce (except for NH3–He case) well resolved “glory” quantum interference pattern. Data analysis, carried out by employing recently proposed potential model, allows unique information on absolute...

We present a theory of the temperature and electric field dependence on mobility polarons in conjugated polymers terms tight-binding stochastic approach. The polaron is shown to have strong field, with two distinct regimes dependence. Lattice thermal oscillations enhance mean velocity for fields 1.0 mV/A or higher. In contrast, its damped by under weaker fields. This semiconductor/metallic analogous behavior comes from difference between inertial content acquired stronger/weaker These new...

Molecular beam scattering experiments have been performed to study the effect of long-range anisotropic forces on collision dynamics two small polar molecules. The main focus this paper is water, but also ammonia and hydrogen sulphide molecules investigated, some results will be anticipated. intermolecular distances mainly probed are order 1 nm therefore much larger than molecular dimensions. In particular, we found that natural electric field gradient, generated by different spatial...

Total integral cross-section experiments on the collisions of rotationally hot water and hydrogen sulphide projectiles with O2 N2 targets are reported for first time. The experimental data allowed determination effective potential energy curves, which representative intermolecular interactions averaged over all possible relative configurations these weakly bound complexes. Such information is relevant modelling elementary processes occurring in planetary atmospheres. These determinations...

We consider the analytical representation of potential energy surfaces relevance for intermolecular dynamics weakly bound complexes chiral molecules. In this paper we study H2O2-Ng (Ng=He, Ne, Ar, Kr, and Xe) systems providing radial angular dependence surface on relative position Ng atom. accomplish by introducing an which is able to fit ab initio energies these in a wide range geometries. Our analysis sheds light role that enantiomeric forms symmetry H2O2 molecule play resulting barriers...

We demonstrate that when two polar molecules as those of water, ammonia, and hydrogen sulfide encounter each other at a distance much larger than their dimensions they engage synchronous motion promotes the transformation free rotations into coupled pendular states. This discovery has been prompted by high-resolution molecular beam scattering experiments presented here, addressed to measure total integral cross section changes consequence rotation couplings. The experimental observations...

We carried out fully-atomistic reactive molecular dynamics simulations to study the elastic properties and fracture patterns of transition metal dichalcogenide (TMD) MoX2 (X=S, Se, Te) membranes, in their 2H 1T phases, within framework Stillinger-Weber potential. Results showed that mechanism these membranes occurs through a fast crack propagation followed by abrupt rupture into moieties. As general trend, translated arrangement chalcogen atoms phase contributes diminishing structural...

In this paper, we present and discuss stability diagrams for Paul traps driven by two ac voltages. contrast to a typical trap, here suggest secondary voltage whose frequency is twice the of primary one. The ratio between their amplitudes can be used expand region access different states motion trapped ions. This provides further mechanism cool, manipulate single ions also improve experimental framework where ion clouds crystals prepared controlled. Such approach opens possibility designing...

The main point of this paper concerns the theoretical characterisation effects induced by intermolecular interaction on electron density upon formation CH4-H2X (X=O,S) and CH4–Ng (Ng=Ar,Xe) complexes. work has been stimulated recent molecular scattering beams experiments, which out differences in both strength anisotropy potential between CH4–H2X respect to reference systems. Herein, attention is focused electronic charge polarisation particularly transfer (CT) involved partners, directly...

Abstract We present a new fitting of the Na+HF potential energy surface (PES) using optimization method based on genetic algorithm. Topology studies, such as isoenergetic contours and minimum path (MEP), show that quality this PES is comparable to best literature. These facts suggest approach can be used tool fit reactive systems. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem,

A set of generalized Langevin equations has been used to treat the backbone dynamics a dimerized lattice, where dimerization is due tight-binding electron–phonon coupling term. As example application, we tune model parameters represent neutral spin 1/2 soliton state in trans-polyacetylene oligomer. By numerical integration motion, found temperature-induced oscillating electric dipole across solitonic domain wall. We characterized frequency, amplitude and radiated power as function heat bath...