Photoabsorption spectra in the continuum of molecules and atomic clusters

We present linear response theories in the continuum capable of describing photoionization spectra and dynamic polarizabilities of finite systems with no spatial symmetry. Our formulations are based on the time-dependent local density approximation with uniform grid representation in the three-dimensional Cartesian coordinate. Effects of the continuum are taken into account either with a Green's function method or with a complex absorbing potential in a real-time method. The two methods are applied to a negatively charged cluster in the spherical jellium model and to some small molecules (silane, acetylene and ethylene).Comment: 13 pages, 9 figure

A sock for foot-drop: A preliminary study on two chronic stroke patients

Background: Foot-drop is a common motor impairment of chronic stroke patients, which may be addressed with an ankle foot orthosis. Although there is reasonable evidence of effectiveness for ankle foot orthoses, user compliance is sometimes poor. This study investigated a new alternative to the ankle foot orthosis, the dorsiflex sock. Case description and methods: The dorsiflex sock was evaluated using an A-B single case experimental design. Two community-dwelling, chronic stroke patients with foot-drop participated in this study. Measures were selected to span the International Classification of Function, Disability and Health domains and user views on the dorsiflex sock were also collected. Findings and outcomes: The dorsiflex sock was not effective in improving participants’ walking symmetry, speed or energy expenditure. Participant 1 showed improvement in the distance he could walk in 6 min when using the dorsiflex sock, but this was in keeping with a general improvement trend over the course of this study. However, both participants viewed the dorsiflex sock positively and reported a positive effect on their walking. Conclusion: Despite positive user perceptions, the study found no clear evidence that dorsiflex sock is effective in improving foot-drop. Clinical relevance Although the dorsiflex sock offers an attractive alternative to an ankle foot orthosis, the case studies found no clear evidence of its efficacy. Clinicians should view this device with caution until further research becomes availabl

Exact factorization of the time-dependent electron-nuclear wavefunction

We present an exact decomposition of the complete wavefunction for a system of nuclei and electrons evolving in a time-dependent external potential. We derive formally exact equations for the nuclear and electronic wavefunctions that lead to rigorous definitions of a time-dependent potential energy surface (TDPES) and a time-dependent geometric phase. For the $H_2^+$ molecular ion exposed to a laser field, the TDPES proves to be a useful interpretive tool to identify different mechanisms of dissociation.Comment: 4 pages, 2 figure

Electron Capture Dissociation Mass Spectrometry of Metallo-Supramolecular Complexes

The electron capture dissociation (ECD) of metallo-supramolecular dinuclear triple-stranded helicate Fe2L3 4 ions was determined by Fourier transform ion cyclotron resonance mass spectrometry. Initial electron capture by the di-iron(II) triple helicate ions produces dinuclear double-stranded complexes analogous to those seen in solution with the monocationic metal centers CuI or AgI. The gas-phase fragmentation behavior [ECD, collision-induced dissociation (CID), and infrared multiphoton dissociation (IRMPD)] of the di-iron double-stranded complexes, (i.e., MS3 of the ECD product) was compared with the ECD, CID, and IRMPD of the CuI and AgI complexes generated from solution. The results suggest that iron-bound dimers may be of the formFeI 2L2 2 and that ECD by metallo-complexes allows access, in the gas phase,to oxidation states and coordination chemistry that cannot be accessed in solution

Discrete analogue computing with rotor-routers

Rotor-routing is a procedure for routing tokens through a network that can implement certain kinds of computation. These computations are inherently asynchronous (the order in which tokens are routed makes no difference) and distributed (information is spread throughout the system). It is also possible to efficiently check that a computation has been carried out correctly in less time than the computation itself required, provided one has a certificate that can itself be computed by the rotor-router network. Rotor-router networks can be viewed as both discrete analogues of continuous linear systems and deterministic analogues of stochastic processes.Comment: To appear in Chaos Special Focus Issue on Intrinsic and Designed Computatio

Chaos in effective classical and quantum dynamics

We investigate the dynamics of classical and quantum N-component phi^4 oscillators in the presence of an external field. In the large N limit the effective dynamics is described by two-degree-of-freedom classical Hamiltonian systems. In the classical model we observe chaotic orbits for any value of the external field, while in the quantum case chaos is strongly suppressed. A simple explanation of this behaviour is found in the change in the structure of the orbits induced by quantum corrections. Consistently with Heisenberg's principle, quantum fluctuations are forced away from zero, removing in the effective quantum dynamics a hyperbolic fixed point that is a major source of chaos in the classical model.Comment: 6 pages, RevTeX, 5 figures, uses psfig, changed indroduction and conclusions, added reference

Dynamics of broken symmetry lambda phi^4 field theory

We study the domain of validity of a Schwinger-Dyson (SD) approach to non-equilibrium dynamics when there is broken symmetry. We perform exact numerical simulations of the one- and two-point functions of lambda phi^4 field theory in 1+1 dimensions in the classical domain for initial conditions where < phi(x) > not equal to 0. We compare these results to two self-consistent truncations of the SD equations which ignore three-point vertex function corrections. The first approximation, which sets the three-point function to one (the bare vertex approximation (BVA)) gives an excellent description for < phi(x) > = phi(t). The second approximation which ignores higher in 1/N corrections to the 2-PI generating functional (2PI -1/N expansion) is not as accurate for phi(t). Both approximations have serious deficiencies in describing the two-point function when phi(0) > .4.Comment: 10 pages, 6 figure

Velocity statistics in excited granular media

We present an experimental study of velocity statistics for a partial layer of inelastic colliding beads driven by a vertically oscillating boundary. Over a wide range of parameters (accelerations 3-8 times the gravitational acceleration), the probability distribution P(v) deviates measurably from a Gaussian for the two horizontal velocity components. It can be described by P(v) ~ exp(-|v/v_c|^1.5), in agreement with a recent theory. The characteristic velocity v_c is proportional to the peak velocity of the boundary. The granular temperature, defined as the mean square particle velocity, varies with particle density and exhibits a maximum at intermediate densities. On the other hand, for free cooling in the absence of excitation, we find an exponential velocity distribution. Finally, we examine the sharing of energy between particles of different mass. The more massive particles are found to have greater kinetic energy.Comment: 27 pages, 13 figures, to appear in Chaos, September 99, revised 3 figures and tex

Sexual negotiation in the AIDS era: negotiated safety revisited

Objective: To test the safety of the 'negotiated safety' strategy - the strategy of dispensing with condoms within HIV-seronegative concordant regular sexual relationships under certain conditions. Method: Data from a recently recruited cohort of homosexually active men (Sydney Men and Sexual Health cohort, n = 1037) are used to revisit negotiated safety. The men were surveyed using a structured questionnaire and questions addressing their sexual relationships and practice, their own and their regular partner's serostatus, agreements entered into by the men concerning sexual practice within and outside their regular relationship, and contextual and demographic variables. Results: The findings indicate that a significant number of men used negotiated safety as an HIV prevention strategy. In the 6 months prior to interview, of the 181 men in seroconcordant HIV-negative regular relationships, 62% had engaged in unprotected anal intercourse within their relationship, and 91% (165 men) had not engaged in unprotected anal intercourse outside their relationship. Of these 165 men, 82% had negotiated agreements about sex outside their relationship. The safety of negotiation was dependent not only on seroconcordance but also on the presence of an agreement; 82% of the men who had not engaged in unprotected anal intercourse outside their regular relationship had entered into an agreement with their partner, whereas only 56% of those who had engaged in unprotected anal intercourse had an agreement. The safety of negotiation was also related to the nature of the safety agreement reached between the men and on the acceptability of condoms. Agreements between HIV-negative seroconcordant regular partners prohibiting anal intercourse with casual partners or any form of sex with a casual partner were typically complied with, and men who had such negotiated agreements were at low risk of HIV infection. Conclusions: The adoption of the strategy of negotiated safety among men in HIV-seronegative regular relationships may help such men sustain the safety of their sexual practice