Formation of interstellar SH+^+ from vibrationally excited H2_2: Quantum study of S+^+ + H2_2 ⇄\rightleftarrows SH+^+ + H reactions and inelastic collisions

The rate constants for the formation, destruction, and collisional excitation of SH$^+$ are calculated from quantum mechanical approaches using two new SH$_2^+$ potential energy surfaces (PESs) of $^4A''$ and $^2A''$ electronic symmetry. The PESs were developed to describe all adiabatic states correlating to the SH$^+$ ($^3\Sigma^-$) + H($^2S$) channel. The formation of SH$^+$ through the S$^+$ + H$_2$ reaction is endothermic by $\approx$ 9860 K, and requires at least two vibrational quanta on the H$_2$ molecule to yield significant reactivity. Quasi-classical calculations of the total formation rate constant for H$_2$($v=2$) are in very good agreement with the quantum results above 100K. Further quasi-classical calculations are then performed for $v=3$, 4, and 5 to cover all vibrationally excited H$_2$ levels significantly populated in dense photodissociation regions (PDR). The new calculated formation and destruction rate constants are two to six times larger than the previous ones and have been introduced in the Meudon PDR code to simulate the physical and illuminating conditions in the Orion bar prototypical PDR. New astrochemical models based on the new molecular data produce four times larger SH$^+$ column densities, in agreement with those inferred from recent ALMA observations of the Orion bar.Comment: 8 pages, 7 figure

Quantum and quasi-classical calculations for the S+ + H2(v,j) → SH+(v′,j′) + H reactive collisions

10 págs; 14 figs.; 2 tabs.State-to-state cross-sections for the S + H(v,j) → SH(v′,j′) + H endothermic reaction are obtained using quantum wave packet (WP) and quasi-classical (QCT) methods for different initial ro-vibrational H(v,j) over a wide range of translation energies. The final state distribution as a function of the initial quantum number is obtained and discussed. Additionally, the effect of the internal excitation of H on the reactivity is carefully studied. It appears that energy transfer among modes is very inefficient that vibrational energy is the most favorable for the reaction, and rotational excitation significantly enhances the reactivity when vibrational energy is sufficient to reach the product. Special attention is also paid to an unusual discrepancy between classical and quantum dynamics for low rotational levels while agreement improves with rotational excitation of H. An interesting resonant behaviour found in WP calculations is also discussed and associated with the existence of roaming classical trajectories that enhance the reactivity of the title reaction. Finally, a comparison with the experimental results of Stowe et al. for S + HD and S + D reactions exhibits a reasonably good agreement with those results.O. R. and N. B. acknowledge CSIC for the travelling grant I-LINK0775. Financial support from the Scientific and Technological Research Council of TURKEY (TUBITAK) (Project No. TBAG- 112T827) and the Ministerio de Economía e Innovación (Spain), for grants CSD2009-00038 and FIS2014-52172-C2, is gratefully acknowledged. The computations have been performed on the High Performance and Grid Computing Center (TR-Grid) at ULAKBIM/TURKEY and CESGA computer center. We also thank the support from the European Research Council under the European Union’s Seventh Framework Programme (FP/2007- 2013)/ERC Grant Agreement no. 610256 (NANOCOSMOS). We also acknowledge the COST action CM1401 ‘Our Astrochemical History’.Peer Reviewe

Hoje tem consulta de quê?: Projeto Espaço Liso

Trabalho apresentado no 31º SEURS - Seminário de Extensão Universitária da Região Sul, realizado em Florianópolis, SC, no período de 04 a 07 de agosto de 2013 - Universidade Federal de Santa Catarina.O presente texto apresenta e discute alguns resultados do projeto de extensão “Espaço Liso: arte, cuidado e saúde”, desenvolvido na Faculdade de Educação da Universidade Federal do Rio Grande do Sul. Iniciado em 2012, o projeto é conduzido por um grupo multidisciplinar, envolvendo docentes, profissionais e estudantes das mais diferentes áreas e cursos. O espaço liso – conceito filosófico retirado da filosofia de Gilles Deleuze e Félix Guattari – diz respeito a um território marcado por fluxos e desejos, sujeito ao acaso, ao inesperado e às forças de criação coletiva. Uma das ações desenvolvidas pelo grupo é o “Receituário Mais do que especial”, atividade realizada em diversos espaços públicos e privados de Porto Alegre, uma alusão aos receituários de “controle especial” utilizados para a dispensa de medicamentos psiquiátricos controlados. Num mundo marcado por um crescente aumento da medicalização, o que se quer com esta atividade é a criação de um espaço de conversa onde os aspectos de saúde são colocados em primeiro plano. Ao modo lúdico, monta-se um estande onde as “consultas” são realizadas. Ao invés de medicamentos, balas coloridas de chocolate são oferecidas. As prescrições feitas são lúdicas e as mais inusitadas, direcionadas a crianças, adolescentes, adultos e idosos. O objetivo é que, através da delicadeza, da ocupação do espaço público e do cuidado, os sujeitos experimentem o lugar da fala e da escuta, e que, diante da velocidade e atropelamento da vida cotidiana, consigam olhar para seus próprios movimentos de vida e para aquilo que lhes incita prazer

Long-range multipolar potentials of the 18 spin-orbit states arising from the C(3^3P) + OH(X2Π^2\Pi) interaction

31 pages (texte+figures)We present the multipolar potentials at large intermolecular distances for the 18 doubly-degenerate spin-orbit states arising from the interaction between the two open-shell systems, C($^3$P) and OH(X$^2\Pi$). With OH fixed at its ground vibrational state averaged distance $r_0$, the long-range potentials are two-dimensional potential energy surfaces (PESs) that depend on the intermolecular distance $R$ and the angle $\gamma$ between $R$ and $r$. The 18 $\times$ 18 diabatic potential matrix elements are built up from the perturbation theory up to second order and from a two-center expansion of the coulombic interaction potential, resulting in a multipolar expansion of the potential matrix expressed as a series of terms varying in $R^{-n}$. The expressions for the long-range coefficients of the expansion are explicitly given in terms of monomer properties such as permanent multipole moments, static and dynamic polarizabilities. Accurate values for the monomer properties are used to properly determine the long-range interaction coefficients. The diagonalization of the full 18 $\times$ 18 potential matrix generates adiabatic long-range PESs in good agreement with their {\it ab initio} counterparts

Pt-CeO2 catalysts synthesized by glucose assisted hydrothermal method: impact of calcination parameters on the structural properties and catalytic performance in PROX-CO

FAPESP - FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULOCNPQ - CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOCAPES - COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL E NÍVEL SUPERIORWe synthesized Pt supported catalysts by the glucose assisted hydrothermal method, in which a carbon template was used to form a porous CeO2 structure upon calcination. Special emphasis was given to evaluate the influence of calcination parameters in the18534053412FAPESP - FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULOCNPQ - CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOCAPES - COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL E NÍVEL SUPERIORFAPESP - FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULOCNPQ - CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOCAPES - COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL E NÍVEL SUPERIOR2011/50727-9t 2014/21988-7306242/2010-4309373/2014-0sem informaçã

Realidade virtual e a medicina

Universidade Federal de São Paulo (UNIFESP) Escola Paulista de Medicina Departamento de CirurgiaUniversidade Federal de São Paulo (UNIFESP) Escola Paulista de MedicinaUNIFESP, EPM, Depto. de CirurgiaUNIFESP, EPMSciEL

Isolation and Characterization of Dendrimers with Precise Numbers of Functional Groups

No AbstractPeer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/78046/1/chem_201001175_sm_miscellaneous_information.pd