Search results for "POLE"
showing 10 items of 1981 documents
Large Quadratic Hyperpolarizabilities with Donor–Acceptor Polyenes Exhibiting Optimum Bond Length Alternation: Correlation Between Structure and Hype…
1997
Donor-acceptor polyenes of various lengths, and that combine aro- matic electron-donating moieties with powerful heterocyclic electron-withdraw- ing terminal groups, have been synthe- sized and characterized as efficient non- linear optical (NLO) chromophores. Their linear and nonlinear optical proper- ties have been investigated, and variations in these properties have been related to ground-state polarization (dipole p) and structure. In particular, unprecedented quadratic hyperpolarizabilities (p) have been achieved (up to p(0) =I500 x 10-30esu) by reduction of the bond- length alternation (BLA) in the polyenic chain. In each series of homologous com-
The prediction of the nuclear quadrupole splitting of 119Sn Mössbauer spectroscopy data by scalar relativistic DFT calculations.
2006
The electric field gradient components for the tin nucleus of 34 tin compounds of experimentally known structures and Sn-119 Mossbauer spectroscopy parameters were computed at the scalar relativistic density functional theory level of approximation. The theoretical values of the electric field gradient components were used to determine a quantity, V, which is proportional to the nuclear quadrupole splitting parameter (Delta E). In a subsequent linear regression analysis the effective nuclear quadrupole moment, Q, was evaluated. The value of (11.9 +/- 0.1) fm(2) is a significant improvement over the non-relativistic result of (15.2 +/- 4.4) fm(2) and is in agreement with the experimental val…
Studies of rotational level Λ-doubling by rf-optical double resonance spectroscopy: application to NaK D1Π
1997
Abstract We report here the application of optical-radio frequency double resonance spectroscopy for individual rotational levels of the NaK D 1 Π state. Lambda doubling constant q values for five ν′, J ′ levels are obtained. These data are combined with measurements of dc e - f Stark-mixing-induced changes in optical spectra, and the electric dipole moment d p in the D 1 Π state is determined.
Photoinduced phenomena in corona poled polar organic films.
2005
Abstract Organic materials have received considerable attention because of their large dipole moments and optical nonlinearities. The optically induced switching of material properties is important for studying the optoelectronic effects including second harmonic generation. Organic materials for photonic applications contain chromophore dipole which consist of acceptor and donor groups bridged by a delocalized π-electron system. Both theoretical and experimental data show a reversible highly dipolar photoinduced intra molecular charge transfer in betaine type molecules accompanied by change of the sign and the value of the dipole moment. The arrangement of polar molecules in films is studi…
Self-assembly and rheology of dipolar colloids in simple shear studied using multi-particle collision dynamics.
2017
Magnetic nanoparticles in a colloidal solution self-assemble in various aligned structures, which has a profound influence on the flow behavior. However, the precise role of the microstructure in the development of the rheological response has not been reliably quantified. We investigate the self-assembly of dipolar colloids in simple shear using hybrid molecular dynamics and multi-particle collision dynamics simulations with explicit coarse-grained hydrodynamics, conduct simulated rheometric studies and apply micromechanical models to produce master curves, showing evidence of the universality of the structural behavior governed by the competition between the bonding (dipolar) and erosive …
Localized excitation effect on dipole moments of oligophenylenevinylenes in their excited Franck–Condon state
2010
Abstract The results from electrooptical absorption measurements (EOAM) on the ground and excited Franck–Condon state dipole moments of oligophenylenevinylenes in 1,4-dioxane and cyclohexane are presented. The dipole moments of quadrupolar dyes in the ground state are not equal zero. This means that one of the functional end groups of these molecules is not on the axis or on the plane with the central part of the molecule. Such a conclusion is confirmed by the quantum-chemical and semi-empirical recalculations. Owing to disorder in the ground-state geometry of the dyes the π–π conjugated system is located on mostly the plane part of the molecule and in the main this part absorbs the light. …
Semi-empirical simulations of surface relaxation for perovskite titanates
2000
The (100) and (110) surface relaxations are calculated for SrTiO 3 and BaTiO 3 perovskite thin films. By means of a semi-empirical shell model, the positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are calculated. Surface rumpling and surface-induced dipole moments are calculated for all possible surface terminations. Our results for the (100) surface structure are in good agreement with ab-initio plane-wave pseudopotential calculations and LEED experiments. The surface energy for the Ba-, Sr-, TiO-terminated (110) surfaces is found to be much larger than that for the (100) surface. In contrast, the surface energy for the asymmetric O termination, where outermost…
Magnetic field-induced alignment of molecular rotor-shaped cyclophanes
2010
Molecular pinwheels consisting of dipolar substituted cyclophanes in solution can function as free microscopic rotors in the presence of a homogeneous static magnetic field B and a circularly polarized electric field E rotating on a plane containing B. Owing to the high magnetic anisotropy of [26](1,2,3,4,5,6)cyclophane and [36](1,2,3,4,5,6)cyclophane biased by strong ring currents, ∼1 in 105 molecules are expected to align with the C6 symmetry axis perpendicular to a magnetic field of 21 T. The magnetic-field-controlled alignment of rotor-shaped cyclophanes is insignificantly affected by nonpolar solvents, for example, toluene.
Properties and performance of a quadrupole mass filter used for resonance ionization mass spectrometry
1998
Abstract The performance of commercial quadrupole mass spectrometers (QMS) with a number of imperfections, as compared to the ideal hyperbolic geometry, has been characterized using the computer simulation program simion 3d version 6.0. The analysis of simulated QMS geometries focuses primarily on modeling of the internal potential, the study of field deviations, and the influence of finite length on performance of the QMS. The computer simulation of ion trajectories in the QMS field yields predictions for optimum working conditions and provides estimates for the resolving power and the maximum isotopic abundance sensitivity. Experimental measurements that confirm these expectations are pre…
Solvatochromy and symmetry breaking in two quadrupolar oligophenylenevinylenes
2020
Electrooptical absorption measurements (EOAM), solvatochromic dependences and quantum chemical simulations testify to large dipole moments change of two quadrupolar oligophenylenevinylenes upon transition to Franck-Condon excited state μeFC. The values of the dipole moments μg and μeFC are in the range [(4.2 - 4.9)1030] C m and (30.8 - 47.0)1030C m, respectively. The relations of dipole moments in the ground and excited states determined by EOAM correlate well with results obtained via the solvatochromic method. Calculations carried out by density functional theory (DFT) show that optimized configuration of the ground state of these molecules is not planar. The results from all methods appl…