Solvent effects on structure and optical properties of a D- π-A azobenzene dye

Time-dependent hybrid density functional theory in combination with Onsager reaction field model and super-molecular model has been applied to study solvent effects on the geometrical and electronic structures, as well as one/two-photon absorption properties, of 4-（N-（2-hydroxyethyl）-N-methyl）-amino-4＇-nitroazobenzene. It is found that the short-range interaction has a large effect on the electronic structure of the solute molecule, namely, large red-shift of the maximum one-photon absorption is induced by hydrogen bonding. The solute molecule has a large two-photon absorption cross section, which is enhanced by the solvent effect. The computational results are in good agreement with measurements.[第一段]     

The aggregation effects on the two-photon absorption properties of para-nitroaniline polymers by hydrogen-bond interactions

This paper has theoretically designed a series of aggregate polymers on the basis of several para-nitroaniline monomers by hydrogen-bond interactions. At the level of time-dependent hybrid density functional theory, it has optimized their geometrical structures and studied their two-photon absorption (TPA) properties by using analytical response theory. The calculated results exhibit that the aggregation effects not only bring out the considerable red shift of the excited energies but also greatly enhance the TPA intensities of the aggregate polymers in comparison with the para-nitroaniline monomer. The aggregate configurations also have an important influence on the TPA abilities of the polymers; the trimer has the largest TPA cross section. The electron transitions between the molecular orbits involving the strong TPA excitations of the trimer are depicted to illuminate the relationship between the intermolecular charge transfer and the TPA property.     

Solvent effects on optical properties of a newly synthesized two-photon polymerization initiator： BPYPA

Time-dependent hybrid density functional theory in combination with polarized continuum model is applied to study the solvent effects on the geometrical and electronic structures as well as one- and two-photon absorption processes, of a newly synthesized asymmetrical charge-transfer organic molecule bis-（4-bromo-phenyl）-[4-（2-pyridin-4-yl-vinyl）phenyl]-amine （BPYPA）. There exist two charge-transfer states for the compound in visible region. The two-photon absorption cross section calculated by a three-state model and solvatochromic shift of the charge-transfer states are found to be solvent-dependent, where a nonmonotonic behaviour with respect to the polarity of the solvents is observed. The numerical results show that the organic molecule exhibits a rather large two-photon absorption cross section as compared with the compound 4-trans-[p-（N, N-Di-n-butylamino）-p-stilbenyl vinyl] pyridine （DBASVP） reported previously, and is predicted to be a good two-photon polymerization initiator. The hydrogen-bond effect is analysed. The computational results are in good agreement with the measurements.     

Theoretical studies on the one- and two-photon absorption properties of azulenylporphyrins and azulene-fused porphyrins

The electronic structures, one-photon absorption (OPA) and two-photon absorption (TPA) properties of the azulenylporphyrins and azulene-fused porphyrins have been comparatively studied by using DFT/B3LYP/6-31G(d) and the ZINDO/SDCI method. With the number of azulenyl groups increasing, the OPA wavelengths of all molecules are red-shifted in 400--600~nm and the two-photon absorption cross section is gradually enlarged. The azulene-fused structures facilitate an expanding conjugated area and increasing TPA cross section. The origin of TPA properties of studied compounds is studied with a two-level model. In summary, the azulene-fused porphyrins exhibit strong two-photon absorption.     

Photoproduction of Mesons off the Deuteron Quasifree and Coherent Processes

Photoproduction of mesons off the deuteron has been investigated at a tagged photon beam of the Bonn ELSA accelerator with the combined Crystal Barrel - TAPS electromagnetic calorimeter for incident photon energies up to 2.5 GeV. The mesons have been detected in coincidence with recoil protons, neutrons and deuterons. This allow the measurement of meson production reactions off the quasifree nucleons bound in the deutron, as well as the coherent production off the deuteron. The comparison of quasifree proton reactions to free proton reactions can confirm or invalidate possible nuclear effects on the extracted cross section reactions. Furthermore the isospin composition of a resonance can be estimated from the comparison of quasifree proton and neutron reactions. The quasifree photoproduction of the η＇ and π°η mesons off nucleons and the coherent photoproduction of π°η--pairs off the deuteron are discussed.     

Effect of Pressure on Absorption Spectra of Lycopene in n-Hexane and CS2 Solvents

The absorption spectra of lycopene in n-hexane and CS2 are measured under high pressure and the results are compared with β-carotene. In the lower pressure range, the deviation from the linear dependence on the Bayliss parameter （BP） for β-carotene is more visible than that for lycopene. With the further increase of the solvent BP, the 0-0 bands of lycopene and β-carotene red shift at almost the same rate in n-hexane; however, the 0-0 band of lycopene red shifts slower than that of β-carotene in CS2. The origins of these diversities are discussed taking into account the dispersion interactions and structures of solute and solvent molecules.     

Differential cross sections of positron-hydrogen collisions

We make a detailed study on the angular differential cross sections of positron–hydrogen collisions by using the momentum-space coupled-channels optical(CCO) method for incident energies below the H ionization threshold. The target continuum and the positronium(Ps) formation channels are included in the coupled-channels calculations via a complex equivalent-local optical potential. The critical points, which show minima in the differential cross sections, as a function of the scattering angle and the incident energy are investigated. The resonances in the angular differential cross sections are reported for the first time in this energy range. The effects of the target continuum and the Ps formation channels on the different cross sections are discussed.     

Electronegative Plasma Sheath Structure in a Magnetic Field

The structure of an electronegative plasma sheath in an oblique magnetic field is investigated with a fluid model. We assume the system consists of hot electrons and negative ions as well as cold positive ions. Densities of particles and distributions of the spacious potential in various states of magnetic field are studied. The result shows that the existence of magnetic field and negative ions has great effects on the plasma sheath structures. In addition, the effects of negative ion density and temperature on the structure of the electronegative plasma sheath are discussed.     

Four-State Model for Three-Branch Molecule＇s Two-Photon Absorption Properties

We present a four-state model for calculating the two-photon absorption of multi-branched molecules by using the time-depended function method, The numerical results indicate that the two-photon absorption cross section has a strong enhancement for three-branch molecules compared to two-branch structures, The maximal two-photon-absorption cross section is 2.358 × 10^-47 cm^4s/photon, At the same time, the charge-transfer process for the charge-transfer states is visualized in order to explain mechanism about the maximal TPA cross section.     

Projectile angular-differential cross sections for single electron transfer in fast He~+-He collisions

The four-body Coulomb–Born distorted wave approximation is applied to investigate the integral as well as projectile angular-differential cross sections for single-electron capture in the collision of energetic singly positive charged helium ions with helium atoms in their ground states. The formalism satisfies the correct boundary conditions. The influence of the dynamic electron correlations on the cross sections is studied by considering the inter electronic interactions in the complete perturbation potentials in post form. Also, the sensitivity of the cross sections to the static electronic correlations is studied by using the single-zeta and the highly correlated Byron–Joachain wave functions to describe the initial bound state of the active electrons. The obtained results for the energy range of 40–5000 ke V/amu are reported and compared with other three- and four-body theoretical data and available experimental measurements. The comparison leads us to discuss the validity of the applied approach and survey the interaction effects on the cross sections by recognizing the electron–electron interaction. Particularly, for differential cross sections, the comparison of the present four-body method with the experiment shows that the agreement is not as good as that for its three-body version.     

Large-eddy simulations of a forced homogeneous isotropic turbulence with polymer additives

Large-eddy simulations （LES） based on the temporal approximate deconvolution model were performed for a forced homogeneous isotropic turbulence （FHIT） with polymer additives at moderate Taylor Reynolds number. Finitely extensible nonlinear elastic in the Peterlin approximation model was adopted as the constitutive equation for the filtered conformation tensor of the polymer molecules. The LES results were verified through comparisons with the direct numerical simulation results. Using the LES database of the FHIT in the Newtonian fluid and the polymer solution flows, the polymer effects on some important parameters such as strain, vorticity, drag reduction, and so forth were studied. By extracting the vortex structures and exploring the flatness factor through a high-order correlation function of velocity derivative and wavelet analysis, it can be found that the small-scale vortex structures and small-scale intermittency in the FHIT are all inhibited due to the existence of the polymers. The extended self-similarity scaling law in the polymer solution flow shows no apparent difference from that in the Newtonian fluid flow at the currently simulated ranges of Reynolds and Weissenberg numbers.     

Laser direct writing pattern structures on AgInSbTe phase change thin film

Different pattern structures are obtained on the AgInSbTe(AIST) phase change film as induced by laser beam.Atomic force microscopy(AFM) was used to observe and analyze the different pattern structures.The AFM photos clearly show the gradually changing process of pattern structures induced by different threshold effects,such as crystallization threshold,microbump threshold,melting threshold,and ablation threshold.The analysis indicates that the AIST material is very effective in the fabrication of pattern structures and can offer relevant guidance for application of the material in the future.     

（e, 2e） triple-differential cross sections for Ag＋（4p, 4s） in coplanar symmetric geometry

The (e, 2e) triple-differential cross sections of Ag + (4p, 4s) are calculated based on the three-body distorted-wave Born approximation considering post-collision interaction in coplanar symmetric geometry. The energy of the outgoing electron is set to be 50, 70, 100, 200, 300, 500, 700, and 1000 eV, and the intensity and splitting of forward and backward peaks are discussed in detail. Some new structures are observed around 15° and 85° for 4p and 4s orbitals. Structures in triple-differential cross sections at 15° are reported for the first time. A double-binary collision is proposed to explain the formation of such structures. The structures at 85° are also considered as the result of one kind of double-binary collision.     

Revisiting the QCD Corrections to the R-Parity Violating Processes pp/pp → eμ ＋ X

We present the theoretical predictions up to QCD next-to-leading order for the cross section of high-mass electron-muon pair production at the Tevatron and at the Large Hadron Collider （LHC）, considering only the dominant contributions from the third-generation sneutrino. The dependence of the renormalization and factorization scales on the total cross section, and the effects on the K-factor due to the uncertainty of parton distribution function are carefully investigated. By considering soft-gluon resummation effects to all orders in as of leading logarithm, we present the transverse momentum distributions of the final eμ pair.     

Study of ππ production in two-photon collisions at Belle

We have measured the cross section for π+π- production in two-photon collisions using a data sample with an integrated luminosity of 85.9 fb-1 collected with the Belle detector. The f0(980) resonance is observed as a peak in the energy spectrum of the cross section. We also report preliminary results for γγ→π0π0 with two-photon center-of-mass energies ranging from 0.6 to 4.0 GeV, based on a 95 fb-1 data sample. We find at least four resonant structures including a peak from f0(980). In addition, there is evidence for Xc0 production. We also make a preliminary discussion of the angular dependence and cross section ratio of γγ→π+π- and γγ→π0π0.     

Isospin Effects of the Mean Field and Two—Body Collision on the Fragmentation Process

Isospin effects of the mean field and two-body collision on the fragmentation as well as their dependences on the momentum-dependent interaction at intermediate energy heavy ion collisions are studied by using an isospindependent quantum molecular dynamics model.We find the prominent isospin effects of the multiplicity of the intermediate mass fragments Ninf,where Nimf depends sensitively on the isospin effect of the in-medium nucleonnucleon cross section and weakly on the variation of symmetry potential in the intermediate energy region.The momentum dependence interaction enhances the sensitivity of Nimf on the isospin effect of two-body collision.     

Interface properties and electronic structures of aromatic molecules with anhydride and thio-functional groups on Ag(111) and Au(111) substrates

First-principles calculations for several aromatic molecules with anhydride and thio groups on Ag(111) and Au(111)reveal that the self-assembly structures and the interface properties are mainly determined by the functional groups of aromatic molecules. Detailed investigations of the electronic structures show that the electrons in molecular backbone are redistributed and charge transfer occurs through the bond between the metal and the functional groups after these molecules have been deposited on a metal substrate. The interaction between Ag(111)(or Au(111)) and aromatic molecules with anhydride functional groups strengthens the π bonds in the molecular backbone, while that between Ag(111)(or Au(111))and aromatic molecules with sulfur weakens the π bonds. However, the intrinsic electronic structures of the molecules are mostly conserved. The large-sized aromatic backbone has less influence on the nature of electronic structures than the small-sized one, either at the interface or at the molecules. These results are useful to build the good metal–molecule contact in molecule-based devices.     

Controllable synthesis of fullerene nano/microcrystals and their structural transformation induced by high pressure

Fullerene molecules are interesting materials because of their unique structures and properties in mechanical, electrical, magnetic, and optical aspects. Current research is focusing on the construction of well-defined fullerene nano/microcrystals that possess desirable structures and morphologies. Further tuning the intermolecular interaction of the fullerene nano/microcrystals by use of pressure is an efficient way to modify their structures and properties, such as creation of nanoscale polymer structures and new hybrid materials, which expands the potential of such nanoscale materials for di- rect device components. In this paper, we review our recent progress in the construction of fullerene nanostructures and their structural transformation induced by high pressure. Fullerene nano/microcrystals with controllable size, morphology and structure have been synthesized through the self-assembly of fullerene molecules by a solvent-assisted method. By virtue of high pressure, the structures, components, and intermolecular interactions of the assemblied fullerene nano/microcrystals can be finely tuned, thereby modifying the optical and electronic properties of the nanostructures. Several examples on high pressure induced novel structural phase transition in typical fullerene nanocrystals with C60 or C70 cage serving as build- ing blocks are presented, including high pressure induced amorphization of the nanocrystals and their bulk moduli, high pressure and high temperature （HPHT） induced polymerization in C60 nanocrystals, pressure tuned reversible polymeriza- tion in ferrocene-doped C60/C70 single crystal, as well as unique long-range ordered crystal with amorphous nanoclusters serving as building blocks in solvated C60 crystals, which brings new physical insight into the understanding of order and disorder concept and new approaches to the design of superhard carbon materials. The nanosize and morphology effects on the transformations of fullerene nanocrystals have also been discussed. These results provide the foundation for the fabrication of pre-designed and controllable geometries, which is critical in fullerenes and relevant materials for designing nanometer-scale electronic, optical, and other devices.     

Ground-state vortex structures of a rotating binary dipolar Bose–Einstein condensate confined in harmonic plus quartic potential

We consider a binary dipolar Bose–Einstein condensate confined in a rotating harmonic plus quartic potential trap.The ground-state vortex structures are numerically obtained as a function of the contact interactions and the dipole–dipole interaction in both slow and rapid rotation cases. The results show that the vortex configurations depend strongly on the strength of the contact interactions, the relative strength between dipolar and contact interactions, as well as on the orientation of the dipoles. A variety of exotic ground-state vortex structures, such as pentagonal and hexagon vortex lattice,square vortex lattice with a central vortex, annular vortex lines, and straight vortex lines, are observed by turning such controllable parameters. Our results deepen the understanding of effects of dipole–dipole interaction on the topological defects.     

Interference effects on the photoionization cross sections between two neighbouring atoms: nitrogen as an example

Interference effects on the photoionization cross sections between two neighbouring atoms are considered based on the coherent scattering of the ionized electrons by the two nuclei when their separation is less than or comparable to the de Broglie wave length of the ionized electrons. As an example, the single atomic nitrogen ionization cross section and the total cross sections of two nitrogen atoms with coherently added photoionization amplitudes are calculated from the threshold to about 60~\AA (1~\AA=0.1~nm) of the photon energy. The photoionization cross sections of atomic nitrogen are obtained by using the close-coupling R-matrix method. In the calculation 19 states are included. The ionization energy of the atomic nitrogen and the photoionization cross sections agree well with the experimental results. Based on the R-matrix results of atomic nitrogen, the interference effects between two neighbouring nitrogen atoms are obtained. It is shown that the interference effects are considerable when electrons are ionized just above the threshold, even for the separations between the two atoms are larger than two times of the bond length of N₂ molecules. Therefore, in hot and dense samples, effects caused by the coherent interference between the neighbours are expected to be observable for the total photoionization cross sections.