5,692 research outputs found

    One-Electron Ionization of Multielectron Systems in Strong Nonresonant Laser Fields

    Full text link
    We present a novel approach to calculating strong field ionization dynamics of multielectron molecular targets. Adopting a multielectron wavefunction ansatz based on field-free ab initio neutral and ionic multielectron states, a set of coupled time-dependent single-particle Schroedinger equations describing the neutral amplitude and continuum electron are constructed. These equations, amenable to direct numerical solution or further analytical treatment, allow one to study multielectron effects during strong field ionization, recollision, and high harmonic generation. We apply the method to strong field ionization of CO_2, and suggest the importance of intermediate core excitation to explain previous failure of analytical models to reproduce experimental ionization yields for this molecule.Comment: 25 pages, 6 figure

    Mechanisms of two-color laser-induced field-free molecular orientation

    Get PDF
    Two mechanisms of two-color (\omega + 2\omega) laser-induced field-free molecular orientation, based on the hyperpolarizability and ionization depletion, are explored and compared. The CO molecule is used as a computational example. While the hyperpolarizability mechanism generates small amounts of orientation at intensities below the ionization threshold, ionization depletion quickly becomes the dominant mechanism as soon as ionizing intensities are reached. Only the ionization mechanism leads to substantial orientation (e.g. on the order of || > 0.1). For intensities typical of laser-induced molecular alignment and orientation experiments, the two mechanism lead to robust, characteristic timings of the field-free orientation wave-packet revivals relative to the the alignment revivals and the revival time. The revival timings can be used to detect the active orientation mechanism experimentally

    Beginning of the End of Cost Competitiveness in CEE Countries - Analysis of Dependence between Labor Costs and Internationalization of the Region

    Get PDF
    In order to exemplify the above econometric model I carried out empirical analysis of the companies listed on the Warsaw Stock Exchange, identifying the companies for which efficiency-seeking is the main internationalization motive. The analysis of internationalization of 26 companies during the years 1990-2010 clearly shows that a significant part of investments is located outside the territory of Poland, in the countries with lower labor costs. This fact confirms that CEE countries will gradually become less and less attractive in terms of costs not only for MNEs from developed countries but also for the companies originating from transition economies.Głównym celem artykułu jest weryfikacja, czy niski poziom kosztów pracy w Europie Środkowej i Wschodniej będący do tej pory jednym z czynników wpływających na konkurencyjność tego regionu pozostanie nim w dłuższej perspektywie czasowej. W pracy na podstawie próby wszystkich państw UE zbadano zależność pomiędzy poziomem internacjonalizacji (stan odpływu BIZ per capita) a kosztami pracy w sektorze przedsiębiorstw i GNP per capita. Analiza regresji potwierdziła istnienie zależności pomiędzy wyżej wymienionymi czynnikami. Oznacza to, że stopniowy wzrost kosztów pracy w państwach Europy Środkowej i Wschodniej prowadził będzie do stopniowego odpływu BIZ z tego regionu do państw bardziej konkurencyjnych kosztowo. W celu egzemplifikacji powyższych zależności w pracy dodatkowo przedstawiono analizę inwestycji zagranicznych polskich spółek notowanych na GPW, z których to 26 dokonało inwwestycji zagranicznych o wyraźnych motywach związanych z obniżeniem kosztów produkcji. Fakt ten potwierdza powolny spadek konkurencyjności kosztowej polskiej gospodarki, tym samym zmusza do poszukiwania nowych rozwiązań instytucjonalnych mogących utrzymać konkurencyjność polskiej gospodarki w długim okresie

    The heats of formation of the haloacetylenes XCCY [X, Y = H, F, Cl]: basis set limit ab initio results and thermochemical analysis

    Full text link
    The heats of formation of haloacetylenes are evaluated using the recent W1 and W2 ab initio computational thermochemistry methods. These calculations involve CCSD and CCSD(T) coupled cluster methods, basis sets of up to spdfgh quality, extrapolations to the one-particle basis set limit, and contributions of inner-shell correlation, scalar relativistic effects, and (where relevant) first-order spin-orbit coupling. The heats of formation determined using W2 theory are: \hof(HCCH) = 54.48 kcal/mol, \hof(HCCF) = 25.15 kcal/mol, \hof(FCCF) = 1.38 kcal/mol, \hof(HCCCl) = 54.83 kcal/mol, \hof(ClCCCl) = 56.21 kcal/mol, and \hof(FCCCl) = 28.47 kcal/mol. Enthalpies of hydrogenation and destabilization energies relative to acetylene were obtained at the W1 level of theory. So doing we find the following destabilization order for acetylenes: FCCF >> ClCCF >> HCCF >> ClCCCl >> HCCCl >> HCCH. By a combination of W1 theory and isodesmic reactions, we show that the generally accepted heat of formation of 1,2-dichloroethane should be revised to -31.8±\pm0.6 kcal/mol, in excellent agreement with a very recent critically evaluated review. The performance of compound thermochemistry schemes such as G2, G3, G3X and CBS-QB3 theories has been analyzed.Comment: Mol. Phys., in press (E. R. Davidson issue

    A variational approach for the Quantum Inverse Scattering Method

    Full text link
    We introduce a variational approach for the Quantum Inverse Scattering Method to exactly solve a class of Hamiltonians via Bethe ansatz methods. We undertake this in a manner which does not rely on any prior knowledge of integrability through the existence of a set of conserved operators. The procedure is conducted in the framework of Hamiltonians describing the crossover between the low-temperature phenomena of superconductivity, in the Bardeen-Cooper-Schrieffer (BCS) theory, and Bose-Einstein condensation (BEC). The Hamiltonians considered describe systems with interacting Cooper pairs and a bosonic degree of freedom. We obtain general exact solvability requirements which include seven subcases which have previously appeared in the literature.Comment: 18 pages, no eps figure

    CT Perfusion for Detection of Delayed Cerebral Ischemia in Aneurysmal Subarachnoid Hemorrhage: A Systematic Review and Meta-Analysis

    Get PDF
    BACKGROUND AND PURPOSE: Delayed cerebral ischemia is a significant cause of morbidity and mortality after aneurysmal SAH, leading to poor outcomes. The purpose of this study was to evaluate the usefulness of CTP in determining delayed cerebral ischemia in patients with aneurysmal SAH. MATERIALS AND METHODS: We conducted a systematic review evaluating studies that assessed CTP in patients with aneurysmal SAH for determining delayed cerebral ischemia. Studies using any of the following definitions of delayed cerebral ischemia were included in the systematic review: 1) new onset of clinical deterioration, 2) cerebral infarction identified on follow-up CT or MR imaging, and 3) functional disability. A random-effects meta-analysis was performed assessing the strength of association between a positive CTP result and delayed cerebral ischemia. RESULTS: The systematic review identified 218 studies that met our screening criteria, of which 6 cohort studies met the inclusion criteria. These studies encompassed a total of 345 patients, with 155 (45%) of 345 patients classified as having delayed cerebral ischemia and 190 (55%) of 345 patients as not having delayed cerebral ischemia. Admission disease severity was comparable across all groups. Four cohort studies reported CTP test characteristics amenable to the meta-analysis. The weighted averages and ranges of the pooled sensitivity and specificity of CTP in the determination of delayed cerebral ischemia were 0.84 (0.7-0.95) and 0.77 (0.66-0.82), respectively. The pooled odds ratio of 23.14 (95% CI, 5.87-91.19) indicates that patients with aneurysmal SAH with positive CTP test results were approximately 23 times more likely to experience delayed cerebral ischemia compared with patients with negative CTP test results. CONCLUSIONS: Perfusion deficits on CTP are a significant finding in determining delayed cerebral ischemia in aneurysmal SAH. This may be helpful in identifying patients with delayed cerebral ischemia before development of infarction and neurologic deficits

    Controlling the accuracy of the density matrix renormalization group method: The Dynamical Block State Selection approach

    Full text link
    We have applied the momentum space version of the Density Matrix Renormalization Group method (kk-DMRG) in quantum chemistry in order to study the accuracy of the algorithm in the new context. We have shown numerically that it is possible to determine the desired accuracy of the method in advance of the calculations by dynamically controlling the truncation error and the number of block states using a novel protocol which we dubbed Dynamical Block State Selection (DBSS). The relationship between the real error and truncation error has been studied as a function of the number of orbitals and the fraction of filled orbitals. We have calculated the ground state of the molecules CH2_2, H2_2O, and F2_2 as well as the first excited state of CH2_2. Our largest calculations were carried out with 57 orbitals, the largest number of block states was 1500--2000, and the largest dimensions of the Hilbert space of the superblock configuration was 800.000--1.200.000.Comment: 12 page

    Electron attachment to valence-excited CO

    Get PDF
    The possibility of electron attachment to the valence 3Π^{3}\Pi state of CO is examined using an {\it ab initio} bound-state multireference configuration interaction approach. The resulting resonance has 4Σ^{4}\Sigma^{-} symmetry; the higher vibrational levels of this resonance state coincide with, or are nearly coincident with, levels of the parent a3Πa^{3}\Pi state. Collisional relaxation to the lowest vibrational levels in hot plasma situations might yield the possibility of a long-lived CO^- state.Comment: Revtex file + postscript file for one figur
    corecore