Search results for "init"
showing 10 items of 6629 documents
Matrix-isolation and ab initio study of the complex between formic acid and xenon
2012
Abstract We report on the identification of the complexes of formic acid (FA) and Xe in an argon matrix. The geometries, interaction energies, reaction barriers, and vibrational spectra of the FA⋯Xe complexes are calculated at the MP2 level of theory. The calculations reveal four structures for the trans-FA⋯Xe complex and four structures for the cis-FA⋯Xe complex. In the experiments, two structures of the trans-FA⋯Xe complex are observed after deposition of FA/Xe/Ar matrices, with and without OH⋯Xe interaction (H-bonded and non-H-bonded structures). The cis-FA⋯Xe complex was synthesized by vibrational excitation of the non-H-bonded trans-FA⋯Xe complex. The non-H-bonded and H-bonded structur…
Infinite games and cardinal properties of topological spaces
2015
Inspired by work of Scheepers and Tall, we use properties defined by topological games to provide bounds for the cardinality of topological spaces. We obtain a partial answer to an old question of Bell, Ginsburg and Woods regarding the cardinality of weakly Lindel¨of first-countable regular spaces and answer a question recently asked by Babinkostova, Pansera and Scheepers. In the second part of the paper we study a game-theoretic version of cellularity, a special case of which has been introduced by Aurichi. We obtain a game-theoretic proof of Shapirovskii’s bound for the number of regular open sets in an (almost) regular space and give a partial answer to a natural question about the produ…
Traduir sota la dictadura franquista, traduir clandestinament: Poesia (1944-1945) i Ariel (1946-1951)
2013
Acabada la guerra civil, la dictadura de Francisco Franco va prohibir les traduccions al català durant una dècada, fins al 1948, en què van aparèixer l’Odissea de Carles Riba i la Divina Comèdia de Josep M. de Sagarra en condicions molt restrictives. Aquestes condicions es van mantenir pràcticament inalterables fins al 1962, quan va deixar de practicar-se la censura lingüística prèvia davant la demanda de publicar qualsevol traducció catalana. En la dècada dels quaranta, quan la persecució era més severa, van sortir a llum dues revistes clandestines en català, Poesia (1944-1945) i Ariel (1946-1951), que van traduir regularment una selecció de l’obra dels noms canònics de la literatura occid…
Application of SQMFF Vibrational Calculations to Transition States: DFT and ab Initio Study of the Kinetics of Methyl Azide and Ethyl Azide Thermoly…
1998
DFT including nonlocal corrections and ab initio calculations at MP2 and MP4 levels of theory have been performed in order to provide information concerning the mechanism of the rate limiting step of the thermal decomposition of methyl azide and ethyl azide. The chemically interesting points of the ground-state potential energy surface have been fully optimized, and a detailed normal-mode analysis for the reagents and the transition states is presented. The well-established scaled quantum mechanical force field method has been used to obtain reliable vibrational frequencies for these molecular structures. The force fields of transition states have been modified by using the scale factors co…
Modeling of Point Defects in Corundum Crystals
1994
Several different approaches including Hartree-Fock ab initio cluster calculations, semiempirical INDO calculations, and atom-atom potentials were used for modeling of the spatial and electronic structure as well as migration mechanisms of both intrinsic defects (self-trapped and defect-trapped holes, O and Al vacancies) and impurities (transition-metal ions like Co, Fe, Mg, Mn, Ti). The atomic structure of all hole centers is found to be similar to V[sub K] centers in alkali halides (two-site model); their formation is energetically favorable. The energy required for 60[degree] hole reorientations inside the basic oxygen triangles is found to be similar to both the energy for hops between …
A theoreticalab initiostudy on the H2NO + O3reaction
2003
The deviation of the NH2 pseudo-first-order decay Arrhenius plots of the NH2 + O3 reaction at high ozone pressures measured by experimentalists, has been attributed to the regeneration of NH2 radicals due to the subsequent reactions of the products of this reaction with ozone. Although these products have not yet been characterized experimentally, the radical H2NO has been postulated, because it can regenerate NH2 radicals through the reactions: H2NO + O3 NH2 + O2 and H2NO + O3 HNO + OH + O2. With the purpose of providing a reasonable explanation from a theoretical point of view to the kinetic observed behaviour of the NH2 + O3 system, we have carried ab initio electronic structure calculat…
Qualitative Analysis of Differential, Difference Equations, and Dynamic Equations on Time Scales
2015
and Applied Analysis 3 thank Guest Editors Josef Dibĺik, Alexander Domoshnitsky, Yuriy V. Rogovchenko, Felix Sadyrbaev, and Qi-Ru Wang for their unfailing support with editorial work that ensured timely preparation of this special edition. Tongxing Li Josef Dibĺik Alexander Domoshnitsky Yuriy V. Rogovchenko Felix Sadyrbaev Qi-Ru Wang
The Exponential Dichotomy under Discretization on General Approximation Scheme
2011
This paper is devoted to the numerical analysis of abstract parabolic problem 𝑢 ( 𝑡 ) = 𝐴 𝑢 ( 𝑡 ) ; 𝑢 ( 0 ) = 𝑢 0 , with hyperbolic generator 𝐴 . We are developing a general approach to establish a discrete dichotomy in a very general setting in case of discrete approximation in space and time. It is a well-known fact that the phase space in the neighborhood of the hyperbolic equilibrium can be split in a such way that the original initial value problem is reduced to initial value problems with exponential decaying solutions in opposite time direction. We use the theory of compact approximation principle and collectively condensing approximation to show that such a decomposition o…
Categorically algebraic topology versus universal topology
2013
This paper continues to develop the theory of categorically algebraic (catalg) topology, introduced as a common framework for the majority of the existing many-valued topological settings, to provide convenient means of interaction between different approaches. Motivated by the results of universal topology of H. Herrlich, we show that a concrete category is fibre-small and topological if and only if it is concretely isomorphic to a subcategory of a category of catalg topological structures, which is definable by topological co-axioms.
A neural network-based approach to determine FDTD eigenfunctions in quantum devices
2009
This article combines a Neural Network (NN) algorithm with the Finite Difference Time Domain (FDTD) technique to estimate the eigenfunctions in quantum devices. A NN based on the Least Mean Squares (LMS) algorithm is combined with the FDTD technique to provide a first approach to the confined states in quantum wires. The proposed technique is in good agreement with analytical results and is more efficient than FDTD combined with the Fourier Transform. This technique is used to cal- culate a numerical approximation to the eigenfunctions associated to quan- tum wire potentials. The performance and convergence of the proposed technique are also presented in this article. © 2009 Wiley Periodica…