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

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.

[Archives de la Parole]. , [Kanara] : [chant de présentation], raga, dravidien / [Sir George Grierson], éd. ; Linguistic survey of India ; [S.G. Vibhuti], voix ; accompagnement instrumental (tablā et harmonium?)

[Traditions. Asie. Inde. État du Karnataka. Dharwar]

[Archives de la Parole]. , [Chant d'opérette en ahīrwāṭī] : "Nautch girl's", indo-aryen / [Sir George Grierson], éd. ; Linguistic survey of India ; [Hassaina], voix ; accompagnement instrumental (harmonium indien et tabla)

[Traditions. Asie. Inde. Province de Delhi. Delhi]

[Archives de la Parole]. , Veleška p'sen' (Bulgare) ; Milano : sipska pesn' (Bulgare) / Chant solo homme et accompagnement instrumental

Bulgare

Rossignols amoureux : extrait d'"Hippolyte et Aricie" / Rameau, comp. ; Leïla Ben Sedira, S ; Quintette [i.e.] instrumental Pierre Jamet. Psyché / Manuel de Falla, comp. ; Leïla Ben Sedira, S ; G. Crunelle, fl. ; P. Jamet, hrp

Comprend : Rossignols amoureux / Rameau, comp. ; Leïla Ben Sedira, S ; G. Crunelle, fl. ; P. Jamet, hrp ; Psyché / Manuel de Falla, comp. ; Leïla Ben Sedira, S ; Quintette [i.e.] instrumental Pierre Jamet

Lagrimo occhi mici : air / Sigismont d'India, comp. ; réalisation Claude Crussard. Ohimé dov' e il mio ben : madrigal ; Maledetto... [etc.] / Monteverdi, comp. ; réalisation Claude Crussard ; Maria Castellazzi, Leïla Ben Sedira, S ; Ensemble instrumental Ars Rediviva

Comprend : Lagrimo occhi mici / Sigismont d'India, comp. ; réalisation Claude Crussard ; Maria Castellazzi, Leïla Ben Sedira, S ; Ensemble instrumental Ars Rediviva ; Ohimè, dov'è il mio ben ? / Monteverdi, comp. ; réalisation Claude Crussard ; Maria Castellazzi, Leïla Ben Sedira, S ; Ensemble instrumental Ars Rediviva ; Maledetto sia l'aspetto / Monteverdi, comp. ; réalisation Claude Crussard ; Maria Castellazzi, Leïla Ben Sedira, S ; Ensemble instrumental Ars Rediviva ; Chiome d'oro, bel thesoro / Monteverdi, comp. ; réalisation Claude Crussard ; Maria Castellazzi, Leïla Ben Sedira, S ; Ensemble instrumental Ars Rediviva

Nymphes et sylvains / H. Bemberg, comp.. Chanson du papillon : extraite des "Fêtes vénitiennes" / A. Campra, comp. ; J. B. Wekerlin, traduction et orchestration ; Eidé Norena, S ; Piero Coppola, dir.

Comprend : Nymphes et sylvains ; Chanson du papillon

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.

[Archives de la Parole]. , Chanson fantaisiste en mēwātī / [Sir George Grierson], éd. ; Linguistic survey of India ; [Hassaina], voix ; accompagnement instrumental (harmonium indien et tabla)

[Traditions. Asie. Inde. Province de Delhi. Delhi]