Search results for "POLARIZABILITY"
showing 10 items of 240 documents
Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using cholesky dec…
2004
A new implementation of the approximate coupled cluster singles and doubles CC2 linear response model using Cholesky decomposition of the two-electron integrals is presented. Significantly reducing storage demands and computational effort without sacrificing accuracy compared to the conventional model, the algorithm is well suited for large-scale applications. Extensive basis set convergence studies are presented for the static and frequency-dependent electric dipole polarizability of benzene and C60, and for the optical rotation of CNOFH2 and (−)-trans-cyclooctene (TCO). The origin-dependence of the optical rotation is calculated and shown to persist for CC2 even at basis set convergence. …
Analytic behavior of the QED polarizability function at finite temperature
2012
We revisit the analytical properties of the static quasi-photon polarizability function for an electron gas at finite temperature, in connection with the existence of Friedel oscillations in the potential created by an impurity. In contrast with the zero temperature case, where the polarizability is an analytical function, except for the two branch cuts which are responsible for Friedel oscillations, at finite temperature the corresponding function is not analytical, in spite of becoming continuous everywhere on the complex plane. This effect produces, as a result, the survival of the oscillatory behavior of the potential. We calculate the potential at large distances, and relate the calcul…
Synthèse de nouveaux agents bimodaux hydrosolubles pour l'IRM, l'imagerie nucléaire, l'imagerie biphotonique et la génération de second harmonique
2015
The goal of my PhD studies was to synthesize new compounds for possible medical imaging applications. The first part of my thesis focused on the synthesis of heteroleptic ligands to achieve the chelation of two different metals aimed at addressing two types of medical imaging. We first synthesized porphyrins, which are well-known for the chelation of numerous transition metals. We focused on copper, whose copper-64 isotope is a β+ emitter usable in Positron Emission Tomography (PET). These porphyrins have been coupled with a DOTA derivative. This molecule, metallated with gadolinium, is well-known in Magnetic Resonance Imaging (MRI). Our compounds display encouraging relaxivities for MRI ap…
Influence of structure on the polarizability of hydrated methane sulfonic acid clusters
2015
Abstract: The relationship between polarizability and structure is investigated in methane sulfonic acid (MSA) and in 36 hydrated MSA clusters. The polarizabilities are calculated at B3LYP and MP2 level and further partitioned into molecular contributions using classic and iterative Hirshfeld methods. The differences in the two approaches for partitioning of polarizabilities are thoroughly analyzed. The polarizabilities of the molecules are found to be influenced in a systematic way by the hydrogen bond network in the clusters, proton transfer between MSA and water molecules, and weak interactions between water molecules and the methyl group of MSA.
Amino Acid Chemistry in Solution: Structural Study and Vibrational Dynamics of Glutamine in Solution. An ab Initio Reaction Field Model
1998
The self-consistent reaction field (SCRF) theory was used to study structural and vibrational features of the amino acid L-glutamine in solution. Raman and infrared spectra of this molecule in solutions of H 2O and D2O were recorded and measured. The bands were firstly assigned on the basis of the isotopic shifts. An ab initio quadratic force field at the 6-31 +G* level was achieved. The calculation simulated a polar solvent by placing the molecule in an ellipsoidal cavity surrounded by a continuum dielectric. The theoretical results, in terms of structural parameters, vibrational frequencies and descriptions, and infrared intensities, were in satisfactory agreement with the experimental da…
Intermolecular coupling influence on conformations of molecules in solution
1994
Abstract The influence of non-specific intermolecular interactions on conformational equilibria of organic molecules is investigated with the help of the London-Debye-Keesom pair coupling potentials. It is shown that in a series of apolar solvents equilibrium constant logarithms are proportional to ζα ≡ Z αs/ R 6s,d, and in a series of polar solvents equilibrium constants logarithms are proportional to ζμ ≡ Z μ2s/ R 6s,d, where Z is the average number of neighbours of a solute molecule in the first coordination sphere, αs is the polarizability, μs the dipole moment of solvent molecules, and R s,d = R s + R d is the sum of the radii of spherical volumes per molecule of solvent (s) and dissol…
Bond-extended stochastic and nonstochastic bilinear indices. I. QSPR/QSAR applications to the description of properties/activities of small-medium si…
2010
Bond-extended stochastic and nonstochastic bilinear indices are introduced in this article as novel bond-level molecular descriptors (MDs). These novel totals (whole-molecule) MDs are based on bilinear maps (forms) similar to use defined in linear algebra. The proposed nonstochastic indices try to match molecular structure provided by the molecular topology by using the kth Edge(Bond)-Adjacency Matrix (Ek, designed here as a nonstochastic E matrix). The stochastic parameters are computed by using the kth stochastic edge-adjacency matrix, ESk, as matrix operators of bilinear transformations. This new edge (bond)-adjacency relationship can be obtained directly from Ek and can be considered li…
Hadron polarizability data analysis: GoAT
2015
The A2 Collaboration at the Institute for Nuclear Physics in Mainz, Germany, is working towards determining the polarizabilities of hadrons from nonperturbative quantum chromodynamics through Compton scattering experiments at low energies. The asymmetry observables are directly related to the scalar and spin polarizabilities of the hadrons. Online analysis software, which will give real-time feedback on asymmetries, efficiencies, energies, and angle distributions, has been developed. The new software is a big improvement over the existing online code and will greatly develop the quality of the acquired data.
Line shifts and broadenings in polarizable liquids
1989
We present a new dynamical derivation of the approximation used by Thompson, Schweizer, and Chandler and by Ho/ye and Stell for the frequency dependent polarizability of a quantum fluid with harmonically bound dipole moments; the Drude model. The derivation is the same for classical and quantum liquids—as is of course the result which agrees with that of these authors. We then refine the theory by taking account of the limited number of energy levels available, i.e., we replace the harmonic approximation by a two level approximation, for the target atom. This leads to a prefactor ω0I/ω0 in the line shift of an impurity atom in a fluid computed by Chandler, Schweitzer, and Wolynes: ω0 and ω0…
Light-Front Interpretation of Proton Generalized Polarizabilities
2009
We extend the recently developed formalism to extract light-front quark charge densities from nucleon form factor data to the deformations of these quark charge densities when applying an external electric field. We show that the resulting induced polarizations can be extracted from proton generalized polarizabilities. The available data for the generalized electric polarizabilitiy of the proton yield a pronounced structure in its induced polarization at large transverse distances, which will be pinned down by forthcoming high precision virtual Compton scattering experiments.