Mapping the structural diversity of C60 carbon clusters and their infrared spectra

The current debate about the nature of the carbonaceous material carrying the infrared (IR) emission spectra of planetary and proto-planetary nebulae, including the broad plateaus, calls for further studies on the interplay between structure and spectroscopy of carbon-based compounds of astrophysical interest. The recent observation of C60 buckminsterfullerene in space suggests that carbon clusters of similar size may also be relevant. In the present work, broad statistical samples of C60 isomers were computationally determined without any bias using a reactive force field, their IR spectra being subsequently obtained following local optimization with the density-functional-based tight-binding theory. Structural analysis reveals four main structural families identified as cages, planar polycyclic aromatics, pretzels, and branched. Comparison with available astronomical spectra indicates that only the cage family could contribute to the plateau observed in the 6-9 micron region. The present framework shows great promise to explore and relate structural and spectroscopic features in more diverse and possibly hydrogenated carbonaceous compounds, in relation with astronomical observations

The Ljapunov-Schmidt reduction for some critical problems

This is a survey about the application of the Ljapunov-Schmidt reduction for some critical problems

Magnetic Field Effects on the Head Structure of Protostellar Jets

We present the results of 3-D SPMHD numerical simulations of supermagnetosonic, overdense, radiatively cooling jets. Two initial magnetic configurations are considered: (i) a helical and (ii) a longitudinal field. We find that magnetic fields have important effects on the dynamics and structure of radiative cooling jets, especially at the head. The presence of a helical field suppresses the formation of the clumpy structure which is found to develop at the head of purely hydrodynamical jets. On the other hand, a cooling jet embedded in a longitudinal magnetic field retains clumpy morphology at its head. This fragmented structure resembles the knotty pattern commonly observed in HH objects behind the bow shocks of HH jets. This suggests that a strong (equipartition) helical magnetic field configuration is ruled out at the jet head. Therefore, if strong magnetic fields are present, they are probably predominantly longitudinal in those regions. In both magnetic configurations, we find that the confining pressure of the cocoon is able to excite short-wavelength MHD K-H pinch modes that drive low-amplitude internal shocks along the beam. These shocks are not strong however, and it likely that they could only play a secondary role in the formation of the bright knots observed in HH jets.Comment: 14 pages, 2 Gif figures, uses aasms4.sty. Also available on the web page http://www.iagusp.usp.br/preprints/preprint.html. To appear in The Astrophysical Journal Letter

Size effect in the ionization energy of PAH clusters

We report the first experimental measurement of the near-threshold photo-ionization spectra of polycyclic aromatic hydrocarbon clusters made of pyrene C16H10 and coronene C24H12, obtained using imaging photoelectron photoion coincidence spectrometry with a VUV synchrotron beamline. The experimental results of the ionization energy are confronted to calculated ones obtained from simulations using dedicated electronic structure treatment for large ionized molecular clusters. Experiment and theory consistently find a decrease of the ionization energy with cluster size. The inclusion of temperature effects in the simulations leads to a lowering of this energy and to a quantitative agreement with the experiment. In the case of pyrene, both theory and experiment show a discontinuity in the IE trend for the hexamer

Mid-infrared signatures of hydroxyl containing water clusters: Infrared laser Stark spectroscopy of OH–H2O and OH(D2O)n (n = 1-3)

Small water clusters containing a single hydroxyl radical are synthesized in liquid helium droplets. The OH–H2O and OH(D2O)n clusters (n = 1-3) are probed with infrared laser spectroscopy in the vicinity of the hydroxyl radical OH stretch vibration. Experimental band origins are qualitatively consistent with ab initio calculations of the global minimum structures; however, frequency shifts from isolated OH are significantly over-predicted by both B3LYP and MP2 methods. An effective Hamiltonian that accounts for partial quenching of electronic angular momentum is used to analyze Stark spectra of the OH–H2O and OH–D2O binary complexes, revealing a 3.70(5) D permanent electric dipole moment. Computations of the dipole moment are in good agreement with experiment when large-amplitude vibrational averaging is taken into account. Polarization spectroscopy is employed to characterize two vibrational bands assigned to OH(D2O)2, revealing two nearly isoenergetic cyclic isomers that differ in the orientation of the non-hydrogen-bonded deuterium atoms relative to the plane of the three oxygen atoms. The dipole moments for these clusters are determined to be approximately 2.5 and 1.8 D for “up-up” and “up-down” structures, respectively. Hydroxyl stretching bands of larger clusters containing three or more D2O molecules are observed shifted approximately 300 cm−1 to the red of the isolated OH radical. Pressure dependence studies and ab initio calculations imply the presence of multiple cyclic isomers of OH(D2O)3.Fil: Hernández, Federico Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina. University of Georgia; Estados UnidosFil: Brice, Joseph T.. University of Georgia; Estados UnidosFil: Leavitt, Christopher M.. University of Georgia; Estados UnidosFil: Liang, Tao. University of Georgia; Estados UnidosFil: Raston, Paul L.. James Madison University. Department of Chemistry and Biochemistry; Estados UnidosFil: Pino, Gustavo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Douberly, Gary E.. University of Georgia; Estados Unido

Bubble concentration on spheres for supercritical elliptic problems

We consider the supercritical Lane-Emden problem (P_\eps)\qquad -\Delta v= |v|^{p_\eps-1} v \ \hbox{in}\ \mathcal{A} ,\quad u=0\ \hbox{on}\ \partial\mathcal{A} where $\mathcal A$ is an annulus in \rr^{2m}, $m\ge2$ and p_\eps={(m+1)+2\over(m+1)-2}-\eps, \eps>0. We prove the existence of positive and sign changing solutions of (P_\eps) concentrating and blowing-up, as \eps\to0, on $(m-1)-$dimensional spheres. Using a reduction method (see Ruf-Srikanth (2010) J. Eur. Math. Soc. and Pacella-Srikanth (2012) arXiv:1210.0782)we transform problem (P_\eps) into a nonhomogeneous problem in an annulus \mathcal D\subset \rr^{m+1} which can be solved by a Ljapunov-Schmidt finite dimensional reduction

Evidence for a Very Large-Scale Fractal Structure in the Universe from Cobe Measurements

In this work, we analyse the temperature fluctuations of the cosmic microwave background radiation observed by COBE and show that the distribution can be fitted by a fractal distribution with a fractal dimension $D= 1.43 \pm 0.07$. This value is in close agreement with the fractal dimension obtained by Coleman and Pietronero (1992) and Luo and Schramm (1992) from galaxy-galaxy and cluster-cluster correlations up to $\sim 100 h^{-1} Mpc$. The fact that the observed temperature fluctuations correspond to scales much larger than $100 h^{-1} Mpc$ and are signatures of the primordial density fluctuations at the recombination layer suggests that the structure of the matter at the early universe was already fractal and thus non-homogeneous on those scales. This result may have important consequences for the theoretical framework that describes the universe.Comment: 11 pages, postscript file, 2 figures available upon request. To appear in ApJ Letter

Deflection of ultra high energy cosmic rays by the galactic magnetic field: from the sources to the detector

We report the results of 3D simulations of the trajectories of ultra-high energy protons and Fe nuclei (with energies $E = 4 \times 10^{19}$ and $2.5 \times 10^{20} eV$) propagating through the galactic magnetic field from the sources to the detector. A uniform distribution of anti-particles is backtracked from the detector, at the Earth, to the halo of the Galaxy. We assume an axisymmetric, large scale spiral magnetic field permeating both the disc and the halo. A normal field component to the galactic plane ($B_z$) is also included in part of the simulations. We find that the presence of a large scale galactic magnetic field does not generally affect the arrival directions of the protons, although the inclusion of a $B_z$ component may cause significant deflection of the lower energy protons ($E = 4 \times 10^{19}$ eV). Error boxes larger than or equal to $\sim 5^{\circ}$ are most expected in this case. On the other hand, in the case of heavy nuclei, the arrival direction of the particles is strongly dependent on the coordinates of the particle source. The deflection may be high enough ($> 20^{\circ}$) as to make extremely difficult any identification of the sources unless the real magnetic field configuration is accurately determined. Moreover, not every incoming particle direction is allowed between a given source and the detector. This generates sky patches which are virtually unobservable from the Earth. In the particular case of the UHE events of Yakutsk, Fly's Eye, and Akeno, they come from locations for which the deflection caused by the assumed magnetic field is not significant.Comment: LaTeX + 2 postscript figures - Color versions of both figures (highly recommended) available via anonymous ftp at ftp://capc07.ast.cam.ac.uk/pub/uhecr_gmf as fig*.g

Non-radial sign-changing solutions for the Schroedinger-Poisson problem in the semiclassical limit

We study the existence of nonradial sign-changing solutions to the Schroedinger-Poisson system in dimension N>=3. We construct nonradial sign-changing multi-peak solutions whose peaks are displaced in suitable symmetric configurations and collapse to the same point. The proof is based on the Lyapunov-Schmidt reduction

Three-dimensional MHD simulations of Radiatively cooling, Pulsed Jets

(Abridged) We here investigate, by means of fully 3-D Smoothed Particle Magnetohydrodynamic numerical simulations, the effects of magnetic fields on overdense, radiatively cooling, pulsed jets, using different initial magnetic field topologies and strengths ($B \simeq 260 \mu$G-0). The relative differences that have been previously detected in 2-D simulations involving distinct magnetic field configurations are diminished in the 3-D flows. While the presence of toroidal magnetic components can modify the morphology close to the jet head inhibiting its fragmentation in the early jet evolution, as previously reported in the literature, the impact of the pulsed-induced internal knots causes the appearance of a complex morphology at the jet head (as required by the observations of H-H jets) even in the MHD jet models with toroidal components. The detailed structure and emission properties of the internal working surfaces can be also significantly altered by the presence of magnetic fields. The increase of the magnetic field strength improves the jet collimation, and amplifies the density (by factors up to 1.4, and 4) and the H\alpha$intensity (by factors up to 4, and 5) behind the knots of jets with helical field and$\beta \simeq 1-0.1$(respectively), relative to a non magnetic jet. As a consequence, the corresponding$I_{[SII]}}/I_{H}\alpha}$ratio (which is frequently used to determine the excitation level of HH objects) can be decreased in the MHD models with toroidal components relative to non-magnetic calculations. We also find that the helical mode of the K-H instability can be triggered in MHD models with helical magnetic fields, causing some jet wiggling. No evidence for the formation of the nose cones is found in the 3-D flows, nor even in the$\beta \simeq 0.1$ case.Comment: 31 pages, 10 figures (see higher resolution figures in: http://www.iagusp.usp.br/~dalpino/mhd-jets/apj0301.tar.gz), ApJ in pres