Search results for "etica."
showing 10 items of 13546 documents
Excitation energies and photoabsorption oscillator strengths of the Rydberg series in CF3Cl. A linear response and quantum defect study.
2007
Vertical excitation energies of the CF(3)Cl molecule have been obtained from a response function approach with a CC reference function to determine absolute photoabsorption oscillator strengths in the molecular-adapted quantum defect orbital formalism (MQDO). The present work covers more highly excited Rydberg states than have been experimentally reported. Assessing of the reliability of the present calculations is provided through a comparative analysis between the results of the molecule and the Cl atom. This can be used to allow for predictions of the same type of properties in other analogous systems.
High-resolution spectroscopy and analysis of the ν4 band of 80SeF6
2001
Abstract The Fourier-transform spectrum of the ν4 bending region of 80 SeF 6 around 435 cm −1 has been recorded at a temperature of 217 K with a resolution of 2.3×10 −3 cm −1 . This fundamental has been analyzed using the set of programs called highly spherical top data system (HTDS). Altogether 958 transitions were assigned and fitted with an rms of 0.0003 cm −1 . The effective Hamiltonian was developed up to the fourth order. Parameters and simulations are presented. The ν4 band center is located at 435.099 cm −1 .
MQDO theoretical study of the C1Π–X1Σ+ band system of HCl
2008
Abstract Oscillator strengths for P, Q and R rotational lines belonging to the (0, v ″ = 0, 1) and (1, v ″ = 0, 1) bands for the C 1 Π–X 1 Σ + system of HCl have been theoretically studied. The calculations have been performed by following the molecular quantum defect orbital methodology, which has earlier proved to yield accurate intensities for transitions involving Rydberg states in a variety of molecular species. The results appear to be in good accord with the available experimental values. Predictions of a number of unknown intensities have also been made. We expect that the present data might be of help in the interpretation of future experimental measurements.
Moving beyond the Turing test
2012
Computers interacting with, not imitating, humans is the way forward.
How to Improve the Reliability of Chord?
2008
In this paper we focus on Chord P2P protocol and we study the process of unexpected departures of nodes from this system. Each of such departures may effect in losing any information and in classical versions of this protocol the probability of losing some information is proportional to the quantity of information put into this system. This effect can be partially solved by gathering in the protocol multiple copies (replicas) of information. The replication mechanism was proposed by many authors. We present a detailed analysis of one variant of blind replication and show that this solution only partially solves the problem. Next we propose two less obvious modifications of the Chord protoco…
Computing the Trace
2001
So far we have been interested in the general expression for the WKB-propagation function. Now we turn our attention to the trace of that propagator, since we want to exhibit the energy eigenvalues of a given potential. From earlier discussions we know that the energy levels of a given Hamiltonian are provided by the poles of the Green’s function:
ChemInform Abstract: Magnetic Exchange Between Metal Ions with Unquenched Orbital Angular Momenta: Basic Concepts and Relevance to Molecular Magnetism
2010
This review article is a first attempt to give a systematic and comprehensive description (in the framework of the unified theoretical approach) of the exchange interactions in polynuclear systems based on orbitally degenerate metal ions in the context of their relevance to the modern molecular magnetism. Interest in these systems is related to the fundamental problems of magnetism and at the same time steered by a number of impressive potential applications of molecular magnets, like high-density memory storage units, nanoscale qubits, spintronics and photoswitchable devices. In the presence of orbital degeneracy, the conventional spin Hamiltonian (Heisenberg–Dirac–van Vleck model) becomes…
Theoretical Study of the Electronic Spectrum of trans-Stilbene
1997
The electronic spectrum of trans-stilbene in the energy range up to 6 eV has been studied using multiconfigurational second-order perturbation theory (CASPT2). The study includes a geometry determination of the ground state. In all, 12 singlet and one triplet excited states were studied. The calculated spectrum makes it possible to assign the valence excited singlet states corresponding to the three bands observed in the low-energy region of the one-photon absorption spectrum. The most intense feature of the calculated spectrum corresponds to the 11Ag → 21Bu transition at 4.07 eV. The weakly allowed 11Bu state was found 0.3 eV below 21Bu. Transition to the 31Ag state, computed at 4.95 eV, i…
The Impact of Financial Development and Macroeconomic Fundamentals on Nonperforming Loans among Emerging Countries: An Assessment Using the NARDL App…
2022
The relationship between financial development indicators and non-performing loans (NPLs) has garnered significant attention, especially in emerging countries. The puzzle of whether financial sector development increases or decreases Non-performing Loans (NPL)s has not been resolved to the satisfaction of the curious mind. This research attempts to answer the above question by studying the asymmetric and symmetric association between financial sector development and NPLs, by utilizing the novel non-linear autoregressive distribution lag (NARDL) and the linear autoregressive distribution lag (ARDL) approach. Moreover, to make the study inclusive, we have added a series of proxies to measure …
Towards Controlled Synthesis of Water-Soluble Gold Nanoclusters : Synthesis and Analysis
2019
Water-soluble gold nanoclusters with well-defined molecular structures and stability possess particular biophysical properties making them excellent candidates for biological applications as well as for fundamental spectroscopic studies. The currently existing synthetic protocols for atomically monodisperse thiolate-protected gold nanoclusters (AuMPCs) have been widely expanded with organothiolates, yet the direct synthesis reports for water-soluble AuMPCs are still deficient. Here, we demonstrate a wet-chemistry pH-controlled synthesis of two large water-soluble nanoclusters utilizing p-mercaptobenzoic acid (pMBA), affording different sizes of plasmonic AuMPCs on the preparative scale (∼7 …