Search results for "Clusters"
showing 10 items of 1274 documents
On the dissociation energy of Cu2 and CuH using a differential correlation approach
1990
The energy contributions involved in the “dissociation-consistent configuration interaction” (DCCI) scheme proposed by Goddard and co-workers plus the dispersion effects associated with the valence MOs adjacent to the bond (DISP) are evaluated for the Cu2 and CuH systems, following the “configuration interaction by perturbation with multiconfigurational zeroth-order wavefunction selected by iterative process” (CIPSI) algorithm. Using a relativistic pseudopotential to represent the neon core of copper, and a flexible basis set for the valence shell, the results obtained with the CIPSI/DCCI (+ DISP) approach shows a good agreement with previous theoretical results employing basis sets of simi…
Mixed-valence polyoxometalate clusters. III. Vibronic problem for the 2-electron reduced heteropoly blue with the Keggin structure
1995
Abstract A general approach to the vibronic problem of delocalized electronic pairs in mixed-valence compounds is developed and applied to understand the ways of electron delocalization in dodecanuclear polyoxometalate clusters containing two moving electrons. The interplay between electronic and vibronic interactions is examined. The electronic spectrum is shown to consist of two spin triplets 3 T 1 and 3 T 2 and three spin singlets 1 A 1 , 1 E and 1 T 2 levels determined by the double-transfer processes (parameter P ). Jahn-Teller and pseudo-Jahn-Teller problems ( 3 T 1 + 3 T 2 ) ⊗ ( e + t 2 ) and ( 1 A 1 + 1 E + 1 T 2 ) ⊗ ( e + t 2 ) have been considered in the framework of the Piepho-Kr…
Electronic Transitions in Tetrathiafulvalene and Its Radical Cation: A Theoretical Contribution
2001
The low-lying electronic states of tetrathiafulvalene (TTF) and its radical cation (TTF+) have been studied using the multistate extension of a multiconfigurational second-order perturbation method (MS−CASPT2). The minimum-energy equilibrium geometries optimized at the CASSCF level have a boatlike conformation for the neutral molecule, with no significant barrier toward planarity. A more aromatic planar structure is, however, found for the ionic system. For TTF, the calculations of the vertical excitation energies comprise valence singlet and triplet states as well as the lowest members of the Rydberg series converging to the first ionization limit. Valence doublet states have been consider…
Electronic structure of adsorbed organic molecules
1997
We report on investigations of chiral organic molecules in the gas phase and physisorbed on graphite. The measurements were carried out by means of angle-resolving VUV photoelectron spectroscopy. The emission from specific orbitals in oriented molecules can be forbidden because of dipole selection rules. Due to the lack of certain features in the spectra, it was possible to determine the adsorption geometry of cyclohexanone and camphor as being with their ring system parallel to the surface. By comparison of gas-phase and adsorbate spectra of ethyl benzene derivatives, adsorption could be proved to be molecular without decomposition. For amino acids on graphite, the occurrence of characteri…
Femtometer accuracy EXAFS measurements: Isotopic effect in the first, second and third coordination shells of germanium
2009
The analysis of the EXAFS signals from 70Ge and 76Ge has evidenced the low-temperature effect of isotopic mass difference on the amplitude of relative atomic vibrations. This effect is reflected in the difference of the Debye-Waller factors of the first three coordination shells, and on the difference of nearest-neighbour average interatomic distances, evaluated with femtometer accuracy. The experimental results are in agreement with theoretical expectations.
EDGE: explorer of diffuse emission and gamma-ray burst explosions
2009
How structures on various scales formed and evolved from the early Universe up to present time is a fundamental question of astrophysical cosmology. EDGE will trace the cosmic history of the baryons from the early generations of massive star by Gamma-Ray Burst (GRB) explosions, through the period of cluster formation, down to very low redshifts, when between a third and one half of the baryons are expected to reside in cosmic filaments undergoing gravitational collapse by dark matter (Warm Hot Intragalactic Medium: WHIM). In addition EDGE, with its unprecedented observational capabilities, will provide key results on several other topics. The science is feasible with a medium class mission …
Leakage radiation microscopy of surface plasmon coupled emission: investigation of gain-assisted propagation in an integrated plasmonic waveguide.
2010
International audience; Using a single-mode dielectric-loaded surface plasmon polariton waveguide doped with quantum dots, we were able to slightly increase the propagation length of the mode by stimulated emission of plasmon. We analyse the amplification phenomenon in the visible range by combining leakage radiation microscopy and surface plasmon coupled emission techniques.
Molecular polarizability of Scn, Cn and endohedral Scn@Cm clusters
2002
The interacting induced dipoles polarization model implemented in the program POLAR is used for the calculation of the molecular dipole-dipole polarizability . The method is tested with Sc1-Sc7, Sc12, Sc17, Sc74, C, C12, C60, C70, C82-fullerene, Sc@C60, Sc@C82, Sc2@C82, Sc3@C82, C1-C6, C10, C13, C16, C19, C22, C24, C42, C54, C84 and C96-graphite clusters. The polarizability is an important quantity for the identification of clusters with different numbers of atoms and even for the separation of isomers. The results for the polarizability are of the same order of magnitude as reference calculations performed with another program based on the same formulation. The bulk limit for the polarizab…
Density-Functional Calculations of Auger and X-Ray Photoemission Shifts for Metallic Elements
1982
ΔSCF density-functional calculations are reported for Auger, and core level binding energy shifts in sp-bonded metals. The basic model, atom-in-jellium-vacancy, gives good agreement with experiment, especially in the Auger case. The chemical and relaxation contributions to the shifts are discussed. The shifts are calculated also by using the thermochemical model and the results obtained are in agreement with experimental data. The applicability of the "excited-atom" approach to the Auger energy shifts is found restricted.
Middle Triassic conodont apparatus architecture revealed by synchrotron X-ray microtomography
2018
Abstract The composition of conodont apparatuses is crucial for understanding the feeding mechanisms of these early vertebrates. However, the multielement apparatus reconstructions of most species remain equivocal because they have been inferred from loose element collections, guided by knowledge from rare articulated ‘bedding plane assemblages’ and fused clusters, often from distantly related taxa. Even these natural assemblages can be difficult to interpret because the component elements can be closely juxtaposed or embedded in matrix, making it hard to discern the morphology of each element and their relative positions within the architecture of the feeding apparatus. Here we report five…