Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems

The basis set superposition error-free second-order MØller-Plesset perturbation theory of intermolecular interactions was studied. The difficulties of the counterpoise (CP) correction in open-shell systems were also discussed. The calculations were performed by a program which was used for testing the new variants of the theory. It was shown that the CP correction for the diabatic surfaces should be preferred to the adiabatic ones

Exploring chromium (VI) dioxodihalides chemistry: is density functional theory the most suitable tool?

A comparative systematic study of the CrO2F2 compound has been performed using different conventional ab initio methodologies and density functional procedures. Two points have been analyzed: first, the accuracy of results yielded by each method under study, and second, the computational cost required to reach such results. Weighing up both aspects, density functional theory has been found to be more appropriate than the Hartree-Fock (HF) and the analyzed post-HF methods. Hence, the structural characterization and spectroscopic elucidation of the full CrO2X2 series (X=F,Cl,Br,I) has been done at this level of theory. Emphasis has been given to the unknown CrO2I2 species, and specially to the UV/visible spectra of all four compounds. Furthermore, a topological analysis in terms of charge density distributions has revealed why the valence shell electron pair repulsion model fails in predicting the molecular shape of such CrO2X2 complexes

One- and two-center physical space partitioning of the energy in the density functional theory

A conceptually new approach is introduced for the decomposition of the molecular energy calculated at the density functional theory level of theory into sum of one- and two-atomic energy components, and is realized in the "fuzzy atoms" framework. (Fuzzy atoms mean that the three-dimensional physical space is divided into atomic regions having no sharp boundaries but exhibiting a continuous transition from one to another.) The new scheme uses the new concept of "bond order density" to calculate the diatomic exchange energy components and gives them unexpectedly close to the values calculated by the exact (Hartree-Fock) exchange for the same Kohn-Sham orbitals

Fronts from complex two-dimensional dispersal kernels: theory and application to Reid's paradox

Bimodal dispersal probability distributions with characteristic distances differing by several orders of magnitude have been derived and favorably compared to observations by Nathan [Nature (London) 418, 409 (2002)]. For such bimodal kernels, we show that two-dimensional molecular dynamics computer simulations are unable to yield accurate front speeds. Analytically, the usual continuous-space random walks (CSRWs) are applied to two dimensions. We also introduce discrete-space random walks and use them to check the CSRW results (because of the inefficiency of the numerical simulations). The physical results reported are shown to predict front speeds high enough to possibly explain Reid's paradox of rapid tree migration. We also show that, for a time-ordered evolution equation, fronts are always slower in two dimensions than in one dimension and that this difference is important both for unimodal and for bimodal kernels

Nouveaux autobus, 12 places sur la plate-forme [place St Michel, départ du bus allant à Montmartre] : [photographie de presse] / [Agence Rol]

Référence bibliographique : Rol, 57110

Rational Partisan Theory with fiscal policy and an independent central bank

The empirical evidence testing the validity of the rational partisan theory (RPT) has been mixed. In this article, we argue that the inclusion of other macroeconomic policies and the presence of an independent central bank can partly contribute to explain this inconclusiveness. This article expands Alesina s (1987) RPT model to include an extra policy and an independent central bank. With these extensions, the implications of RPT are altered signi ficantly. In particular, when the central bank is more concerned about output than public spending (an assumption made by many papers in this literature), then the direct relationship between in flation and output derived in Alesina (1987) never holds. Keywords: central bank, conservativeness, political uncertainty. JEL Classi fication: E58, E63.

The Carboniferous Baralacha La basaltic dykes (Upper Lahul, Ladakh): remnants of an early rifting event along the Indian northern plate

The Lower Carboniferous Baralacha La basaltic dykes were emplaced along transtensional faults. The basalts exhibit tholeiitic and alkaline affinities. The tholeiites are TiO2-poor, moderately enriched in light rare earth (LREE), and display Nb and Ta negative and Th positive anomalies. The alkali basalts, compared to the tholeiites, have higher TiO2, rare earth and highly incompatible trace element contents and greater LREE enrichments. The Nd and Pb isotope compositions of the Baralacha La basalts suggest that they derive from the partial melting of an enriched OIB mantle source. characterized by a HIMU component, and contaminated by the lower continental crust. The Baralacha La dyke swarm represent the remnants of an early rifting event on the northern Indian passive margin.

The Big Band Theory : català col·loquial i humor científic. Proposta de traducció del capítol pilot

Aquest treball elabora una proposta de traducció per al doblatge del capítol pilot de The Big Bang Theory, que combina llenguatge col•loquial i llenguatge científic.L’objectiu és doble: elaborar un llenguatge col•loquial creïble però a la vegada genuí i emprar els equivalents catalans adequats per als termes científics originals.

Global mass wasting during the Middle Ordovician: Meteoritic trigger or plate-tectonic environment ?

Mass wasting at continental margins on a global scale during the Middle Ordovician has recently been related to high meteorite influx. Although a high meteorite influx during the Ordovician should not be neglected, we challenge the idea that mass wasting was mainly produced by meteorite impacts over a period of almost 10 Ma. Having strong arguments against the impact-related hypothesis, we propose an alternative explanation, which is based on a re-evaluation of the mass wasting sites, considering their plate-tectonic distribution and the global sea level curve. A striking and important feature is the distribution of most of the mass wasting sites along continental margins characterised by periods of magmatism, terrane accretion and continental or back-arc rifting, respectively, related to subduction of oceanic lithosphere. Such processes are commonly connected with seismic activity causing earthquakes, which can cause downslope movement of sediment and rock. Considering all that, it seems more likely that most of this mass wasting was triggered by earthquakes related to plate-tectonic processes, which caused destabilisation of continental margins resulting in megabreccias and debris flows. Moreover, the period of mass wasting coincides with sea level drops during global sea level lowstand. In some cases, sea level drops can release pore-water overpressure reducing sediment strength and hence promoting instability of sediment at continental margins. Reduced pore-water overpressure can also destabilise gas hydrate-bearing sediment, causing slope failure, and thus resulting in submarine mass wasting. Overall, the global mass wasting during the Middle Ordovician does not need meteoritic trigger. (C) 2010 International Association for Gondwana Research. Published by Elsevier B.V. All rights reserved.

Capital, Wages, and Growth: Theory and Evidence

Returns to scale to capital and the strength of capital externalities play a key role for the empirical predictions and policy implications of different growth theories. We show that both can be identified with individual wage data and implement our approach at the city-level using US Census data on individuals in 173 cities for 1970, 1980, and 1990. Estimation takes into account fixed effects, endogeneity of capital accumulation, and measurement error. We find no evidence for human or physical capital externalities and decreasing aggregate returns to capital. Returns to scale to physical and human capital are around 80 percent. We also find strong complementarities between human capital and labor and substantial total employment externalities.

Measurement with Some Theory: a New Approach to Evaluate Business Cycle Models

We propose a method to evaluate cyclical models which does not require knowledge of the DGP and the exact empirical specification of the aggregate decision rules. We derive robust restrictions in a class of models; use some to identify structural shocks and others to evaluate the model or contrast sub-models. The approach has good size and excellent power properties, even in small samples. We show how to examine the validity of a class of models, sort out the relevance of certain frictions, evaluate the importance of an added feature, and indirectly estimate structural parameters.