Spectral simulations and vibrational dynamics of the fluxional H+5 cationand its isotopologues: signatures of the shared-proton motions

1 pag.; 2 figs. PACS 33.20.Tp Vibrational analysis; 34.50.-s Scattering of atoms and molecules; 31.15.-p Calculations and mathematical techniques in atomic and molecular physics; 33.15.Mt Rotation, vibration, and vibration-rotation constants. XXVIII International Conference on Photonic, Electronic and Atomic Collisions (ICPEAC 2013) IOP Publishing.The recent increased interest on research studies of the H+5 cation, and its isotopologues, is due to the postulation for their presence, although still not detected, in the interstellar medium. There is no doubt, particularly in the light of the recent laboratory observations, that the spectroscopy of these systems is also a great challenge for the theorists. Thus, we report the first fully converged coupled anharmonic quantum study on vibrational dynamics of these highly fluxional cations, providing important information on their spectroscopy in a rigorous manner, and open perspectives for further investigations. Published under licence by IOP Publishing LtdPeer Reviewe

PRESS RELEASE | The Launch of Z-ONA4LIFE: Transforming the Aluminium Industry with Circular Solutions

This press release announced the start of the Z-ONA4LIFE Project, a 48-month journey funded under the Programme for the Environment and Climate Action (LIFE), aiming to revolutionise salt slag management, promote circularity in the aluminium industry, and enhance environmental sustainability. To stay updated on Z-ONA4LIFE, connect with us on our social media platforms: Website: www.zona4life.trust-it.com Twitter: @z_ona4life LinkedIn: company/z-ona4life YouTube: @Z_ONA4LIFEThe Z-ONA4LIFE Press Release is also available in the Spanish language

Ab initio ground state potential energy surfaces for Rg–Br2 (Rg = He, Ne, Ar) complexes

6 pages, 3 figures, 5 tables.-- PACS: 31.15.Ar; 31.15.Dv; 33.15.Bh; 33.15.MtHigh-level ab initio molecular electronic structure calculations are performed for Rg–Br2 (Rg = He, Ne, Ar) complexes at CCSD(T) (coupled cluster using single and double excitations with a noniterative perturbation treatment of triple excitations) level of theory. Specific augmented correlation consistent basis sets are used for each noble atom (Rg), supplemented with an additional set of bond functions. Effective-core potentials (ECPs), augmented with diffusion (sp) and polarization (3df ) functions, have been employed for the bromine atoms. For all complexes, the CCSD(T) potential energy surfaces (PESs) show double-minimum topology, with wells at both linear and T-shaped configurations; the linear minimum is found to be deeper than the T-shaped one. Vibrational corrections are taken into account for all the complexes and their effects in the stability of the linear and T-shaped conformers are examined. For each complex and each configuration (linear and T-shaped), Re equilibrium intermolecular distances, De and D0 dissociation energies, are evaluated and compared with previous theoretical and/or experimental results.This work has been supported by DGICYT, Spain, Grant No. BCM 2001-2179 and by a European TMR network, Grant No. HPRN-CT-1999-00005. C.C. is indebted to CNPq, Brazil for supporting his postdoctoral at C.S.I.C, Proc. 200688/ 00-6 and R.P. acknowledges a postdoctoral fellowship by MEC, Spain, Ref. No. SB99 N0714831.Peer reviewe

Theoretical characterization of intermolecular vibrational states through the multi-configuration time dependent Hartree approach: The He 2,3ICl clusters

Benchmark, full-dimensional calculations on the ground and excited vibrational states for the tetra-, and penta-atomic weakly bound He 2,3ICl complexes are reported. The representation of the potential energy surfaces includes three-body HeICl potentials parameterized to coupled-cluster singles, doubles, and perturbative triples ab initio data. These terms are important in accurately describing the interactions of such highly floppy systems. The corresponding 6D/9D computations are performed with the multi-configuration time dependent Hartree method, using natural potential fits, and a mode combination scheme to optimize the computational effort in the improved relaxation calculations. For these complexes several low-lying vibrational states are computed, and their binding energies and radial/angular probability density distributions are obtained. We found various isomers which are assigned to different structural models related with combinations of the triatomic isomers, like linear, T-shaped, and antilinear ones. Comparison of these results with recent experimental data is presented, and the quantitative deviations found with respect to the experiment are discussed. © 2011 American Institute of Physics.The authors thank to Centro de Calculo (IFF), CTI (CSIC), and CESGA for allocation of computer time. This work has been supported by DGICYT, Spain, Grant No. FIS2010-18132 and the COST Action CM1002 (CODECS).Peer Reviewe

Tema 3. La zona contigua, la ZEE y la plataforma continental

Presentación del Tema 3, titulado "La zona contigua, la ZEE y la plataforma continental" de la asignatura "La ordenación de los mares y la gestión de las actividades marinas", Curso 2018-19, Máster en estudios internacionales y de la U

Tema 5. Los fondos marinos fuera de la jurisdicción nacional como patrimonio común de la humanidad

Presentación del Tema 5, titulado "Los fondos marinos fuera de la jurisdicción nacional como patrimonio común de la humanidad" de la asignatura "La ordenación de los mares y la gestión de las actividades marinas", Curso 2018-19, Máster en estudios internacionales y de la U

Neural Systems Underlying Aversive Conditioning in Humans with Primary and Secondary Reinforcers

Money is a secondary reinforcer commonly used across a range of disciplines in experimental paradigms investigating reward learning and decision-making. The effectiveness of monetary reinforcers during aversive learning and associated neural basis, however, remains a topic of debate. Specifically, it is unclear if the initial acquisition of aversive representations of monetary losses depends on similar neural systems as more traditional aversive conditioning that involves primary reinforcers. This study contrasts the efficacy of a biologically defined primary reinforcer (shock) and a socially defined secondary reinforcer (money) during aversive learning and its associated neural circuitry. During a two-part experiment, participants first played a gambling game where wins and losses were based on performance to gain an experimental bank. Participants were then exposed to two separate aversive conditioning sessions. In one session, a primary reinforcer (mild shock) served as an unconditioned stimulus (US) and was paired with one of two colored squares, the conditioned stimuli (CS+ and CS−, respectively). In another session, a secondary reinforcer (loss of money) served as the US and was paired with one of two different CS. Skin conductance responses were greater for CS+ compared to CS− trials irrespective of type of reinforcer. Neuroimaging results revealed that the striatum, a region typically linked with reward-related processing, was found to be involved in the acquisition of aversive conditioned response irrespective of reinforcer type. In contrast, the amygdala was involved during aversive conditioning with primary reinforcers, as suggested by both an exploratory fMRI analysis and a follow-up case study with a patient with bilateral amygdala damage. Taken together, these results suggest that learning about potential monetary losses may depend on reinforcement learning related systems, rather than on typical structures involved in more biologically based fears

Mecanismos internacionales de lucha contra la amenaza terrorista y el yihadismo: los instrumentos de cooperación mundial y el recurso a la jurisdicción penal internacional

El fenómeno del terrorismo es tan antiguo como la historia de la humanidad. Sin embargo, los atentados del 11-S plantearon una amenaza de una categoría nueva, que no encajó fácilmente en la definición clásica de terrorismo como acto criminal que se persigue en el marco de un sistema penal interno. Desde entonces, el terrorismo, pero también las medidas adoptadas para enfrentarse a este fenómeno, han ido adquiriendo unos rasgos especiales, alterando buena parte de las reglas básicas del Derecho internacional. Así pues, en los albores del siglo XXI, la irrupción del yihadismo global y la amenaza inherente a éste ocasionaron que los esfuerzos estatales por combatirlo se centraran, primordialmente, en la seguridad. A nuestro parecer, esta securitización e hipermilitarización de la lucha contra el terrorismo ha eclipsado el papel que el Derecho internacional podría desempeñar como parte de la estrategia antiterrorista. Uno de los retos principales de esta tesis es demostrar que el desarrollo de los instrumentos de cooperación mundial en asuntos penales y las respuestas de justicia penal internacional podría contribuir a prevenir y reprimir el terrorismo. En este sentido, pretendemos sumarnos a las reflexiones sobre la esterilidad del recurso sistemático a la fuerza en el contexto de la lucha contra el terrorismo y su efecto corrosivo en los pilares básicos del Derecho internacional, y contribuir de alguna manera a la autocrítica necesaria para construir una estrategia de justicia penal útil y contundente destinada a combatir las nuevas manifestaciones de esta escurridiza y camaleónica lacra, garantizando el pleno respeto a los derechos humanos y a las garantías arraigadas en el Estado de Derecho. Al mismo tiempo, no nos parece suficiente con plantear la necesidad de mejorar los mecanismos existentes y valorar algunas propuestas cuya consecución dependerá, en todo caso, de la voluntad política de los gobiernos o la falta de ella, sino que consideramos pertinente auditar la forma en que algunos mecanismos de cooperación mundial en asuntos penales o vías de justicia penal internacional pueden ser integrados y utilizados, en su actual configuración, como parte de la estrategia global de lucha contra el terrorismo: la persecución de los actos de terrorismo como delitos definidos en los convenios sectoriales ante los tribunales nacionales, a través de la efectiva implementación de la obligación de extraditar o juzgar (aut dedere aut judicare) inserta en los mismos; y la persecución de los actos de terrorismo a través de la jurisdicción complementaria de la CPI cuando éstos satisfagan los elementos constitutivos de los crímenes de la competencia de la Corte, a saber: el crimen de genocidio, los crímenes contra la humanidad, los crímenes de guerra y el crimen de agresión. En este sentido, encontramos que el principal reto que debemos afrontar no es la falta de herramientas de justicia penal, sino la ausencia de voluntad política genuina por aplicarlas

Tema 4. La alta mar

Presentación del Tema 4, titulado "La alta mar" de la asignatura "La ordenación de los mares y la gestión de las actividades marinas", Curso 2018-19, Máster en estudios internacionales y de la U

Tema 2. Paso inocente

Presentación del Tema 2, titulado "El paso inocente" de la asignatura "La ordenación de los mares y la gestión de las actividades marinas", Curso 2018-19, Máster en estudios internacionales y de la U