Search results for " CLUSTER"

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…

Laboratory Studies of Scattering Properties of Polluted Cloud Droplets: Implications for FSSP Measurements

2008

Abstract Laboratory experiments were conducted in the Mainz vertical wind tunnel to study the effects of pollutants dissolved or suspended in cloud droplets on the droplet size measurements of a Forward Scattering Spectrometer Probe (FSSP). The FSSP is a widely used instrument to derive microphysical properties of atmospheric clouds. Individual droplets of different well-defined sizes were freely falling at their terminal velocities in the wind tunnel while the intensity of radiation emitted by the He–Ne laser of the FSSP and scattered by the droplets was measured. For this purpose, the FSSP was adapted and mounted to the wind tunnel. The intensity of radiation scattered by the droplets in …

Resonant laser ionization of polonium at rilis-isolde for the study of ground- and isomer-state properties

2008

Three new ionization schemes for polonium have been tested with the resonant ionization laser ion source (RILIS) during the on-line production of 196Po in a UCx target at ISOLDE. The saturation of the atomic transitions has been observed and the yields of the isotope chain 193–198,200,202,204Po have been measured. This development provides the necessary groundwork for performing in-source resonant ionization spectroscopy on the neutron-deficient polonium isotopes (Z = 84). ispartof: Nuclear Instruments & Methods in Physics Research B vol:266 issue:19 pages:4403-4406 ispartof: location:FRANCE, Deauville status: published

Torsional effects on the molecular polarizabilities of the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A

1996

Abstract We outline a method for the calculation of multipole moments and molecular dipole-dipole ( ), dipole-quadrupole ( ), and quadrupole-quadrupole ( ) polarizabilities, which we have successfully applied to benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A. Three model rotational isomers have been characterized: (1) the fully planar (000) rotational isomer; (2) a conformation with each unit rotated 10° in the alternate direction (+−+), and (3) a rotational isomer with each unit rotated 10° in the same direction (+++). The dipole moment, μ , is smaller for isomers 000 and +−+ than for isomer +++. The calculation of , , and has been performed by use of the interacting induced dipol…

Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential

2002

The first three-dimensional ab initio intermolecular potential energy surface of the Ar–CO van der Waals complex is calculated using the coupled cluster singles and doubles including connected triples model and the augmented correlation-consistent polarized valence quadruple zeta (aug-cc-pVQZ) basis set extended with a (3s3p2d1f1g) set of midbond functions. The three-dimensional surface is averaged over the three lowest vibrational states of CO. Rovibrational energies are calculated up to 50 cm−1 above the ground state, thus enabling comprehensive comparison between theory and available experimental data as well as providing detailed guidance for future spectroscopic investigations of highe…

Study of the benzene⋅N2 intermolecular potential-energy surface

2003

The intermolecular potential-energy surface pertaining to the interaction between benzene and N2 is investigated theoretically and experimentally. Accurate intermolecular interaction energies are evaluated for the benzene–N2 van der Waals complex using the coupled cluster singles and doubles including connected triples [CCSD(T)] method and the aug-cc-pVDZ basis set extended with a set of 3s3p2d1f1g midbond functions. After fitting the energies to an analytic function, the intermolecular Schrödinger equation is solved to yield energies, rotational constants, and Raman-scattering coefficients for the lowest intermolecular levels of several benzene–N2 isotopomers. Experimentally, intermolecula…

Computational and experimental investigation of intermolecular states and forces in the benzene-helium van der Waals complex

2003

A study of the intermolecular potential-energy surface (IPS) and the intermolecular states of the perprotonated and perdeuterated benzene–He complex is reported. From a fit to ab initio data computed within the coupled cluster singles and doubles including connected triples model for 280 interaction geometries, an analytic IPS including two- to four-body atom–atom terms is obtained. This IPS, and two other Lennard-Jones atom–atom surfaces from the literature, are each employed in dynamically exact (within the rigid-monomer approximation) calculations of J = 0 intermolecular states of the isotopomers. Rotational constants and Raman-scattering coefficients for intermolecular vibrational trans…

IMPLEMENTAZIONE DI UN ALGORITMO DI CLUSTERING PER L’IDENTIFICAZIONE DELLE PRECIPITAZIONI STRATIFORMI E CONVETTIVE ALLA SCALA D’EVENTO: UN’APPLICAZION…

El perfil profesional de los formadores de formación continua en España

2011

El objetivo de este trabajo es analizar y describir los perfiles profesionales del formador de formación continua en España. Con este propósito se ha elaborado un cuestionario estructurado que se ha aplicado de forma presencial a una muestra de 606 formadores a nivel nacional. El cuestionario ha proporcionado información sobre aspectos como el estatus socio-laboral del formador, el grado de profesionalización y la importancia de las competencias profesionales de los formadores. La información recabada ha sido analizada mediante métodos multivariantes para determinar los perfiles profesionales dominantes. El análisis cuantitativo incluye el Análisis de Componentes Principales Categóricos (CA…