Evidence for symplectic symmetry in Ab initio no-core shell model results for light nuclei

Clear evidence for symplectic symmetry in low-lying states of 12C and 16O is reported. Eigenstates of 12C and 16O, determined within the framework of the no-core shell model using the J-matrix inverse scattering potential with A相似文献   

On the strength of hydrogen bonding within water clusters on the coordination limit

Hydrogen bonds (HB) are arguably the most important noncovalent interactions in chemistry. We study herein how differences in connectivity alter the strength of HBs within water clusters of different sizes. We used for this purpose the interacting quantum atoms energy partition, which allows for the quantification of HB formation energies within a molecular cluster. We could expand our previously reported hierarchy of HB strength in these systems (Phys. Chem. Chem. Phys., 2016, 18 , 19557) to include tetracoordinated monomers. Surprisingly, the HBs between tetracoordinated water molecules are not the strongest HBs despite the widespread occurrence of these motifs (e.g., in ice I_h). The strongest HBs within H₂O clusters involve tricoordinated monomers. Nonetheless, HB tetracoordination is preferred in large water clusters because (a) it reduces HB anticooperativity associated with double HB donors and acceptors and (b) it results in a larger number of favorable interactions in the system. Finally, we also discuss (a) the importance of exchange-correlation to discriminate among the different examined types of HBs within H₂O clusters, (b) the use of the above-mentioned scale to quickly assess the relative stability of different isomers of a given water cluster, and (c) how the findings of this research can be exploited to indagate about the formation of polymorphs in crystallography. Overall, we expect that this investigation will provide valuable insights into the subtle interplay of tri- and tetracoordination in HB donors and acceptors as well as the ensuing interaction energies within H₂O clusters.     

Characterization of the molecular deformation behavior of glassy epoxy resins by rheo-optical FTIR spectroscopy

Rheo-optical FTIR spectroscopy was used for the first time to monitor molecular orientation phenomena in highly crosslinked epoxies. After studying the orientation behavior of epoxy/amine networks during uniaxial deformation above their glass transition temperature in a preceding article, this article deals with the rheo-optical characterization of the deformation process of those epoxy systems below T_g. The orientation behavior is influenced by the different molecular structure of the constituents and the free volume entrapped in the resins. Yield strain and tensile modulus are correlated with the slope of the orientation function. The orientation function was found to show an abrupt change of its slope in the yield point region. This phenomenon is discussed with respect to the mechanism of plastic deformation. © 1996 John Wiley & Sons, Inc.     

The Influence of Visual and Spatial Reasoning in Interpreting Simulated 3D Worlds

This paper explores the way in which young children (6 year olds) made sense of screen-based images on the computer. The participants were required to interpret 3D-like representations and relate these images to objects in their environment. Both static and relatively dynamic software programs were used in the investigation. Some of the children could not make links between the screen representation and the intended three-dimensional (3D) objects. It is argued that young children should be exposed to activities that establish explicit links between 2D and 3D objects ``away' from the computer before attempting the more difficult links required to interpret and represent 3D objects in ICT contexts. This revised version was published online in July 2006 with corrections to the Cover Date.     

Interplay between structure and magnetism in Mo12S9I9 nanowires

We investigate the equilibrium geometry and electronic structure of Mo12S9I9 nanowires using ab initio density functional calculations. The skeleton of these unusually stable nanowires consists of rigid, functionalized Mo octahedra, connected by flexible, bistable sulfur bridges. This structural flexibility translates into a capability to stretch up to approximately 20% at almost no energy cost. The nanowires change from conductors to narrow-gap magnetic semiconductors in one of their structural isomers.     

Scalar Green’s function for penetrable or dielectric scatterers

In a series of former papers, we developed the so-called self-consistent Green’s function formalism (SGFF) for acoustic and light scattering on impenetrable or ideal metallic scatterers. With the paper at hand we will extend the application of this formalism to penetrable or dielectric scatterers. The concept of the Green’s function of the third kind is utilized which was introduced first by Tai. It must be slightly generalized to allow the treatment of nonspherical scatterers. The following considerations reveal the conceptual equivalence between the Green’s function of the third kind and Waterman’s T-matrix method. It is another goal of this paper to demonstrate that the conventional boundary and volume integral equations can be also derived within the developed Green’s function formalism.