Predicting the influence of a p2-symmetric substrate on molecular self-organization with an interaction-site model

An interaction-site model can a priori predict molecular selforganisation on a new substrate in Monte Carlo simulations. This is experimentally confirmed with scanning tunnelling microscopy on Fre´chet dendrons of a pentacontane template. Local and global ordering motifs, inclusion molecules and a rotated unit cell are correctly predicted

Centrifugal terms in the WKB approximation and semiclassical quantization of hydrogen

A systematic semiclassical expansion of the hydrogen problem about the classical Kepler problem is shown to yield remarkably accurate results. Ad hoc changes of the centrifugal term, such as the standard Langer modification where the factor l(l+1) is replaced by (l+1/2)^2, are avoided. The semiclassical energy levels are shown to be exact to first order in $\hbar$ with all higher order contributions vanishing. The wave functions and dipole matrix elements are also discussed.Comment: 5 pages, to appear in Phys. Rev.

Quantum Brownian Motion With Large Friction

Quantum Brownian motion in the strong friction limit is studied based on the exact path integral formulation of dissipative systems. In this limit the time-nonlocal reduced dynamics can be cast into an effective equation of motion, the quantum Smoluchowski equation. For strongly condensed phase environments it plays a similar role as master equations in the weak coupling range. Applications for chemical, mesoscopic, and soft matter systems are discussed and reveal the substantial role of quantum fluctuations.Comment: 11 pages, 6 figures, to appear in: Chaos: "100 years of Brownian motion

Probing Scattering Wave Functions Close to the Nucleus

Recently, three-dimensional imaging of the ejected electrons following 100  MeV/amu C6+ single ionization of helium led to the observation of a new structure not predicted by theory [M. Schulz et al., Nature (London) 422, 48 (2003)]. Instead of the usual “recoil lobe” centered on the momentum-transfer axis, a ring-shaped structure centered on the beam axis was observed. New measurements at 2  MeV/amu exhibit a similar structure, which is now predicted by theory. We argue that the same theory failed at 100  MeV/amu because the faster projectiles probe distances much closer to the nucleus, where our multiple-scattering model is expected to break down

Analysing horizontal equity in enrolment in Disease Management Programmes for coronary heart disease in Germany 2008–2010

Background: Disease Management Programmes (DMPs) have been introduced in Germany ten years ago with the aim to improve effectiveness and equity of care, but little is known about the degree to which enrolment in the programme meets the principles of equity in health care. We aimed to analyse horizontal equity in DMP enrolment among patients with coronary heart disease (CHD). Methods: Cross-sectional analysis of horizontal inequities in physician-reported enrolment in the DMP for CHD in a large population-based cohort-study in Germany (2008–2010). We calculated horizontal inequity indices (HII) and their 95% confidence intervals [95%CI] for predicted need-standardised DMP enrolment across two measures of socio-economic status (SES) (educational attainment, regional deprivation) stratified by sex. Need-standardised DMP enrolment was predicted in multi-level logistic regression models. Results Among N = 1,280 individuals aged 55–84 years and diagnosed with CHD, DMP enrolment rates were 22.2% (women) and 35.0% (men). Education-related inequities in need-standardised DMP enrolment favoured groups with lower education, but HII estimates were not significant. Deprivation-related inequities among women significantly favoured groups with higher SES (HII = 0.086 [0.007 ; 0.165]. No such deprivation-related inequities were seen among men (HII = 0.014 [−0.048 ; 0.077]). Deprivation-related inequities across the whole population favoured groups with higher SES (HII estimates not significant). Conclusion: Need-standardised DMP enrolment was fairly equitable across educational levels. Deprivation-related inequities in DMP enrolment favoured women living in less deprived areas relative to those living in areas with higher deprivation. Further research is needed to gain a better understanding of the mechanisms that contribute to deprivation-related horizontal inequities in DMP enrolment among women

Systematic Analysis of Double-Ionization Dynamics Based on Four-Body Dalitz Plots

We report on an experimental and theoretical systematic study of double ionization of helium by ion impact in terms of four-particle Dalitz plots. Several collision systems covering abroad range of perturbation parameters η (projectile charge to speed ratio) were investigated. With increasing η we observe a systematic trend from features, characteristic to correlated double-ionization mechanisms, to signatures of higher-order processes not requiring electron-electron correlations [the mechanism called two-step-two projectile-electron interaction (TS-2)]. The data for the largest η can qualitatively be amazingly well described by a simple model only including the TS-2 mechanism

Tracing Multiple Scattering Patterns in Absolute (e, 2e) Cross Sections for H₂ and He over a 4π Solid Angle

Absolutely normalized (e,2e) measurements for H2 and He covering the full solid angle of one ejected electron are presented for 16 eV sum energy of both final state continuum electrons. For both targets rich cross-section structures in addition to the binary and recoil lobes are identified and studied as a function of the fixed electron\u27s emission angle and the energy sharing among both electrons. For H2 their behavior is consistent with multiple scattering of the projectile as discussed before. For He the binary and recoil lobes are significantly larger than for H2 and partly cover the multiple scattering structures. To highlight these patterns we propose a alternative representation of the triply differential cross section. Nonperturbative calculations are in good agreement with the He results and show discrepancies for H2 in the recoil peak region. For H2 a perturbative approach reasonably reproduces the cross-section shape but deviates in absolute magnitude

Semiclassical time evolution of the density matrix and tunneling

The time dependent density matrix of a system with potential barrier is studied using path integrals. The characterization of the initial state, which is assumed to be restricted to one side of the barrier, and the time evolution of the density matrix lead to a three-fold path integral which is evaluated in the semiclassical limit. The semiclassical trajectories are found to move in the complex coordinate plane and barrier penetration only arises due to fluctuations. Both the form of the semiclassical paths and the relevant fluctuations change significantly as a function of temperature. The semiclassical analysis leads to a detailed picture of barrier penetration in the real time domain and the changeover from thermal activation to quantum tunneling. Deep tunneling is associated with quasi-zero modes in the fluctuation spectrum about the semiclassical orbits in the long time limit. The connection between this real time description of tunneling and the standard imaginary time instanton approach is established. Specific results are given for a double well potential and an Eckart barrier.Comment: 27 pages, 8 figures, to be published in Phys. Rev.

Dissipative Quantum Systems with Potential Barrier. General Theory and Parabolic Barrier

We study the real time dynamics of a quantum system with potential barrier coupled to a heat-bath environment. Employing the path integral approach an evolution equation for the time dependent density matrix is derived. The time evolution is evaluated explicitly near the barrier top in the temperature region where quantum effects become important. It is shown that there exists a quasi-stationary state with a constant flux across the potential barrier. This state generalizes the Kramers flux solution of the classical Fokker-Planck equation to the quantum regime. In the temperature range explored the quantum flux state depends only on the parabolic approximation of the anharmonic barrier potential near the top. The parameter range within which the solution is valid is investigated in detail. In particular, by matching the flux state onto the equilibrium state on one side of the barrier we gain a condition on the minimal damping strength. For very high temperatures this condition reduces to a known result from classical rate theory. Within the specified parameter range the decay rate out of a metastable state is calculated from the flux solution. The rate is shown to coincide with the result of purely thermodynamic methods. The real time approach presented can be extended to lower temperatures and smaller damping.Comment: 29 pages + 1 figure as compressed ps-file (uufiles) to appear in Phys. Rev.