Search results for "Polarisability"
showing 6 items of 6 documents
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3
2005
We present the results of an extended computational study of the electric and magnetic properties connected to Cotton-Mouton birefringences, on the trifluoro- and trichloroborides in the gas phase. The electric dipole polarizabilities, magnetizabilities, quadrupole moments, and higher-order hypersusceptibilities—expressed as quadratic and cubic frequency-dependent response functions—are computed within Hartree-Fock, density-functional, and coupled-cluster response theories employing singly and doubly augmented correlation-consistent basis sets and London orbitals in the magnetic property calculations. The results, which illustrate the capability of time-dependent density-functional theory f…
The methane Raman spectrum from 1200 to 5500 cm(-1): A first step toward temperature diagnostic using methane as a probe molecule in combustion syste…
2005
International audience; We present a study of the spontaneous Raman spectra of (CH4)-C-12 from 1200 to 5500 cm(-1) at various temperatures. This study is of interest from a fundamental as well as from a practical point of view with regards to the temperature diagnostic in hydrocarbon combustion. The present investigation shows that the spontaneous (CH4)-C-12 Raman spectra are very sensitive to temperature and that the complexity of methane spectra is not an obstacle to use methane as a probe molecule in laser-diagnostic techniques. Our study consists in determining the polarisability parameters of methane (CH4)-C-12, unknown at the present time, from spontaneous Raman spectra recorded at pr…
Measurement of the Charged-Pion Polarizability
2015
The COMPASS collaboration at CERN has investigated pion Compton scattering, $\pi^-\gamma\rightarrow \pi^-\gamma$, at centre-of-mass energy below 3.5 pion masses. The process is embedded in the reaction $\pi^-\mathrm{Ni}\rightarrow\pi^-\gamma\;\mathrm{Ni}$, which is initiated by 190\,GeV pions impinging on a nickel target. The exchange of quasi-real photons is selected by isolating the sharp Coulomb peak observed at smallest momentum transfers, $Q^2<0.0015$\,(GeV/$c$)$^2$. From a sample of 63\,000 events the pion electric polarisability is determined to be $\alpha_\pi\ =\ (\,2.0\ \pm\ 0.6_{\mbox{\scriptsize stat}}\ \pm\ 0.7_{\mbox{\scriptsize syst}}\,) \times 10^{-4}\,\mbox{fm}^3$ under the …
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. …
Local properties of quantum chemical systems: the LoProp approach.
2004
A new method is presented, which makes it possible to partition molecular properties like multipole moments and polarizabilities, into atomic and interatomic contributions. The method requires a subdivision of the atomic basis set into occupied and virtual basis functions for each atom in the molecular system. The localization procedure is organized into a series of orthogonalizations of the original basis set, which will have as a final result a localized orthonormal basis set. The new localization procedure is demonstrated to be stable with various basis sets, and to provide physically meaningful localized properties. Transferability of the methyl properties for the alkane series and of t…
Modification of the Selectivity Properties of Tubular Ceramic Membranes after Alkaline Treatment
2017
International audience; This work focuses on the selectivity modification of ceramic membranes after a mild alkaline treatment. Filtration of pure saltwater solutions was carried out with commercial titania membranes before and after the treatment. After treatment, the rejection of NaF significantly decreased, while the rejection of NaCl and NaBr increased. Additionally, NaI and Na 2 SO 4 remained close to zero. Pore size and electrical charge being almost unchanged, only significant modifications in the dielectric effects can explain this modification of selectivity. Therefore, the surface chemistry and the interaction (nature and magnitude) with the solvent and with the species present in…