Efficient time-independent wave packet scattering calculations within a Lanczos subspace: H+O-2 (J=0) state-to-state reaction probabilities

An efficient Lanczos subspace method has been devised for calculating state-to-state reaction probabilities. The method recasts the time-independent wave packet Lippmann-Schwinger equation [Kouri , Chem. Phys. Lett. 203, 166 (1993)] inside a tridiagonal (Lanczos) representation in which action of the causal Green's operator is affected easily with a QR algorithm. The method is designed to yield all state-to-state reaction probabilities from a given reactant-channel wave packet using a single Lanczos subspace; the spectral properties of the tridiagonal Hamiltonian allow calculations to be undertaken at arbitrary energies within the spectral range of the initial wave packet. The method is applied to a H+O-2 system (J=0), and the results indicate the approach is accurate and stable. (C) 2002 American Institute of Physics.

Lanczos subspace time-independent wave packet calculations of S(D-1)+H-2 reactive scattering

In this paper. we present the results of quantum dynamical simulations of the S (D-1) + H-2 insertion reaction on a newly developed potential energy surface (J. Chem. Phys. 2001, 114, 320). State-to-state reaction probabilities. product state distributions, and initial-state resolved cumulative reaction probabilities from a given incoming reactant channel are obtained from a time-independent wave packet analysis, performed within a single Lanczos subspace. Integral reaction cross sections are then estimated by J-shifting method and compared with the results from molecular beam experiment and QCT calculations.

Attentional blink modulation in a reaction time task: performance feedback, warning stimulus modality, and task difficulty

The present research investigated the effect of performance feedback on the modulation of the acoustic startle reflex in a Go/NoGo reaction time task. Experiment 1 (n = 120) crossed warning stimulus modality (acoustic, visual, and tactile) with the provision of feedback in a between subject design. Provision of performance feedback increased the number of errors committed and reduced reaction time, but did not affect blink modulation significantly. Attentional blink latency and magnitude modulation was larger during acoustic than during visual and larger during visual than during tactile warning stimuli. In comparison to control blinks, latency shortening was significant in all modality conditions whereas magnitude facilitation was not significant during tactile warning stimuli. Experiment 2 (n = 80) employed visual warning stimuli only and crossed the provision of feedback with task difficulty. Feedback and difficulty affected accuracy and reaction time. Whereas blink latency shortening was not affected, blink magnitude modulation was smallest in the Easy/No Feedback and the Difficult/Feedback conditions. (C) 2002 Elsevier Science B.V. All rights reserved.

The interactive effects of alcohol and temazepam on P300 and reaction time

The present research investigated the separate and interactive effects of the minor tranquilliser, temazepam, and a low dose of alcohol on the amplitude and latency of P300 and on reaction time. Twenty-four participants completed four drug treatments in a repeated measures design. The four drug treatments, organised as a fully repeated 2 x 2 design, included a placebo condition, an alcohol only condition, a temazepam only condition, and an alcohol and temazepam combined condition. Event-related potentials were recorded from midline sites Fz, Cz, and Pz within an oddball paradigm. The results indicated that temazepam, with or without the presence of alcohol, reduced P300 amplitude. Alcohol, on the other hand, with or without the presence of temazepam, affected processing speed and stimulus evaluation as indexed by reaction time and P300 latency. At the low dose levels used in this experiment alcohol and temazepam appear not to interact, which suggests that they affect different aspects of processing in the central nervous system. (C) 2003 Elsevier Inc. All rights reserved.

A Lanczos-powered implementation of the Faber polynomial quantum time propagator for reaction probabilities

Complementing our recent work on subspace wavepacket propagation [Chem. Phys. Lett. 336 (2001) 149], we introduce a Lanczos-based implementation of the Faber polynomial quantum long-time propagator. The original version [J. Chem. Phys. 101 (1994) 10493] implicitly handles non-Hermitian Hamiltonians, that is, those perturbed by imaginary absorbing potentials to handle unwanted reflection effects. However, like many wavepacket propagation schemes, it encounters a bottleneck associated with dense matrix-vector multiplications. Our implementation seeks to reduce the quantity of such costly operations without sacrificing numerical accuracy. For some benchmark scattering problems, our approach compares favourably with the original. (C) 2004 Elsevier B.V. All rights reserved.

A 5 '-nuclease real-time reverse transcriptase-polymerase chain reaction assay for the detection of a broad range of influenza A subtypes, including H5N1

A 5'-nuclease real-time reverse transcriptase-polymerase chain reaction assay was developed for the detection of influenza type A and was validated using a range of influenza A subtypes, including avian strains, and 126 nasopharyngeal aspirate samples. The results show the assay is suitable for screening for influenza A infections, particularly in regions where avian strains may be circulating. (c) 2005 Elsevier Inc. All rights reserved.

Reaction time facilitation by acoustic task-irrelevant stimuli is not related to startle

Previous research has been interpreted to suggest that the startle reflex mediates the RT facilitation observed if intense, accessory acoustic stimuli are presented coinciding with the onset of a visual imperative stimulus in a forewarned simple RT task. The present research replicated this finding as well as the facilitation of startle observed during the imperative stimulus. It failed, however, to find any relationship between the size of the blink startle reflex elicited by the accessory acoustic stimuli, which differed in intensity and rise time, and RT or RT facilitation observed on trials with accessory acoustic stimuli. This finding suggests that the RT facilitation is not mediated by the startle reflex elicited by the accessory acoustic stimuli. (c) 2006 Elsevier Ireland Ltd. All rights reserved.

XSophe-Sophe-XeprView (R). A computer simulation software suite (v. 1.1.3) for the analysis of continuous wave EPR spectra

The XSophe-Sophe-XeprView((R)) computer simulation software suite enables scientists to easily determine spin Hamiltonian parameters from isotropic, randomly oriented and single crystal continuous wave electron paramagnetic resonance (CW EPR) spectra from radicals and isolated paramagnetic metal ion centers or clusters found in metalloproteins, chemical systems and materials science. XSophe provides an X-windows graphical user interface to the Sophe programme and allows: creation of multiple input files, local and remote execution of Sophe, the display of sophelog (output from Sophe) and input parameters/files. Sophe is a sophisticated computer simulation software programme employing a number of innovative technologies including; the Sydney OPera HousE (SOPHE) partition and interpolation schemes, a field segmentation algorithm, the mosaic misorientation linewidth model, parallelization and spectral optimisation. In conjunction with the SOPHE partition scheme and the field segmentation algorithm, the SOPHE interpolation scheme and the mosaic misorientation linewidth model greatly increase the speed of simulations for most spin systems. Employing brute force matrix diagonalization in the simulation of an EPR spectrum from a high spin Cr(III) complex with the spin Hamiltonian parameters g(e) = 2.00, D = 0.10 cm(-1), E/D = 0.25, A(x) = 120.0, A(y) = 120.0, A(z) = 240.0 x 10(-4) cm(-1) requires a SOPHE grid size of N = 400 (to produce a good signal to noise ratio) and takes 229.47 s. In contrast the use of either the SOPHE interpolation scheme or the mosaic misorientation linewidth model requires a SOPHE grid size of only N = 18 and takes 44.08 and 0.79 s, respectively. Results from Sophe are transferred via the Common Object Request Broker Architecture (CORBA) to XSophe and subsequently to XeprView((R)) where the simulated CW EPR spectra (1D and 2D) can be compared to the experimental spectra. Energy level diagrams, transition roadmaps and transition surfaces aid the interpretation of complicated randomly oriented CW EPR spectra and can be viewed with a web browser and an OpenInventor scene graph viewer.

A master equation model for bimolecular reaction via multi-well isomerization intermediates

A reversible linear master equation model is presented for pressure- and temperature-dependent bimolecular reactions proceeding via multiple long-lived intermediates. This kinetic treatment, which applies when the reactions are measured under pseudo-first-order conditions, facilitates accurate and efficient simulation of the time dependence of the populations of reactants, intermediate species and products. Detailed exploratory calculations have been carried out to demonstrate the capabilities of the approach, with applications to the bimolecular association reaction C3H6 + H reversible arrow C3H7 and the bimolecular chemical activation reaction C2H2 +(CH2)-C-1--> C3H3+H. The efficiency of the method can be dramatically enhanced through use of a diffusion approximation to the master equation, and a methodology for exploiting the sparse structure of the resulting rate matrix is established.