Search results for "DIPOLE"
showing 10 items of 982 documents
(Invited) The Effect of (La,Sr)MnO 3 Cathode Surface Termination on Its Electronic Structure
2017
La1-xSrxMnO3 (LSM) was one of the first perovskites used as SOFC cathode material. Its (001) surface has two possible terminations, LaSrO and MnO2, with quite different properties and oxygen reduction efficiencies. To avoid effects of surface polarity and the dipole moment across the material, symmetric non-stoichiometric slabs are commonly used in theoretical calculations with identical terminating planes on its both sides. We analyzed the dependence of the electronic structure (density of states) and charge distribution (effective atomic charges and chemical bond covalency) on the slab termination and Mn ion oxidation state (controlled by the Sr content and slab nonstoichiometry).
<title>Thermostimulated electronic and ionic processes in irradiated sapphire</title>
2003
Electronic and ionic thermostimulated (TS) relaxation (TSR) processes in nominally pure sapphire (α-Al2O3 grown with oxygen deficiency) have been investigated at 290 - 650 K by means of the TS current (TSC), ionic depolarization current (TSDC) and electron emission (TSEE) techniques. After thermal (ionic) polarization of the reduced sapphire wide (approximately 75 K) and asymmetric ionic dipolar TSDC peak at 590 K (disorientation of the anion vacancy-related dipoles) was detected. Above 450 - 500 K the anion vacancy hopping (migration) starts and their interaction with defects take place. This can lead to lattice dynamic disordering and anion vacancy diffusion-controlled processes in sapphi…
Charge transfer states of C2 in Kr clusters
2004
Abstract Ab initio and diatomics-in-ionic-systems (DIIS) calculations are carried out for the C 2 –Kr pair and C 2 –Kr n clusters, respectively. Energetics and transition dipole moments between the ground and excited states are obtained from the calculations. This data is then used to predict the UV charge transfer absorption spectrum of C 2 embedded in Kr n clusters with n = 1, 12, and 224. The results reveal discrete structure in the computed UV spectrum, which is mainly related to the spin–orbit splitting of Kr + .
Experimental and theoretical studies of Λ doublings and permanent electric dipoles in the low-lying Π1 states of NaCs
2006
We present experimental data on the electric permanent dipole moments d(v',J') and lambda splittings (q factors) in the quasidegenerate (3) 1pi(e/f) state of the NaCs molecule over a wide range of the vibrational (v') and rotational (J') quantum numbers by using the combination of dc Stark mixing and electric radio frequency-optical double resonance methods. Within the experimental (3) 1pi state v' ranged from v' = 0 to 34, q values exhibited a pronounced decrease from 7.91x10(-6) to 0.47x10(-6) cm(-1), while absolute value(d) values varied between 8.0 and 5.0 D. Experimental evaluation yielded small d values about 1 D for D2 1pi state v'3 levels. The experiment is supported by ab initio el…
Ab initio calculations for the far infrared collision induced absorption by N2 gas
2014
We present (far-infrared) Collision Induced Absorption (CIA) spectra calculations for pure gaseous N2 made for the first time, from first-principles. They were carried out using classical molecular dynamics simulations based on ab initio predictions of both the intermolecular potential and the induced-dipole moment. These calculations reproduce satisfactory well the experimental values (intensity and band profile) with agreement within 3% at 149 K. With respect to results obtained with only the long range (asymptotic) dipole moment (DM), including the short range overlap contribution improves the band intensity and profile at 149 K, but it deteriorates them at 296 K. The results show that t…
Organic Materials for Non-Linear Optics: The 2D Approach
1998
Conventional organic molecules for applications in second-order non-linear optics are donor–acceptor substituted π systems that show only one intense charge-transfer (CT) transition. Thus, only a single element of the second-order polarizability tensor, β, is significant in these one-dimensional systems. The advantages and optimization strategies for two new classes of molecules with multiple CT transitions and two-dimensional second-order polarizability are reviewed. These are donor–acceptor substituted π systems that lack a dipole and have a molecular symmetry of C3 or higher, and dipolar molecules of symmetry C2v. A basic introduction to the field is also given.
ChemInform Abstract: Organic Materials for Non-Linear Optics: The 2D Approach
2010
Conventional organic molecules for applications in second-order non-linear optics are donor–acceptor substituted π systems that show only one intense charge-transfer (CT) transition. Thus, only a single element of the second-order polarizability tensor, β, is significant in these one-dimensional systems. The advantages and optimization strategies for two new classes of molecules with multiple CT transitions and two-dimensional second-order polarizability are reviewed. These are donor–acceptor substituted π systems that lack a dipole and have a molecular symmetry of C3 or higher, and dipolar molecules of symmetry C2v. A basic introduction to the field is also given.
Arrays of Rotating Permanent Magnet Dipoles for Stirring and Pumping of Liquid Metals
2015
AbstractMultiple configurations of synchronously rotating permanent magnet cylinders magnetized across the axes are proposed for liquid metal stirring for homogenization as well as for pumping. Universal analytical model is used for an initial parameter analysis. Then experimental setups were built to perform physical modelling of the industrial applications, e.g. large-scale metallurgical furnaces. Velocity distribution in the liquid metal was measured using different methods: the Ultrasound Doppler anemometry and the potential difference probes. The study shows that the cylindrical permanent magnet setups can achieve up to 10 times higher energy efficiency compared to AC inductors and hav…
2D shape relaxation dynamics in amphiphile monolayers
2007
The shape relaxation dynamics of the droplets in amphiphile monolayers is studied in Darcy approximation. It is shown by numerical experiments that relaxation from the highly extended dumbbell configurations can be described by simple physical model according to which the dissipation is concentrated on circular tips. By numerical simulation it is illustrated that longrange dipolar interactions lead to the stabilization of the shape relaxation process with respect to the formation of a narrow neck causing the rupture of the droplet when dipolar forces are absent. Effect of the dipolar forces on the shape-relaxation process can be accounted by the slope of the relaxation curve at small deviat…