Search results for "POLE"
showing 10 items of 1981 documents
Inspirations for EO polymer design gained from modeling of chromophore poling by Langevin dynamics
2013
One of the possibilities to create organic molecular material for NLO applications are polymers with dispersed NLO active chromophores. These molecules must be acentrically ordered by applying an external electric poling field. The NLO efficiency depends on dipole moment, molecular hyperpolarizabilities, concentration of the chromophores and external poling field strength. Calculating, from first principles, the extent of the alignment and via this NLO efficiency has proven to be challenging. One approach to solve this problem is pure analytic statistical mechanics treatment, what could be enhanced by Monte Carlo ( MC ) statistical mechanical modelling. The chromophore molecules usually hav…
Experimental and theoretical NMR and IR studies of the side-chain orientation effects on the backbone conformation of dehydrophenylalanine residue
2011
Conformation of N-acetyl-(E)-dehydrophenylalanine N', N'-dimethylamide (Ac-(E)-ΔPhe-NMe(2)) in solution, a member of (E)-α, β-dehydroamino acids, was studied by NMR and infrared spectroscopy and the results were compared with those obtained for (Z) isomer. To support the spectroscopic interpretation, the Φ, Ψ potential energy surfaces were calculated at the MP2/6-31 + G(d,p) level of theory in chloroform solution modeled by the self-consistent reaction field-polarizable continuum model method. All minima were fully optimized by the MP2 method and their relative stabilities were analyzed in terms of π-conjugation, internal H-bonds and dipole interactions between carbonyl groups. The obtained…
Long-lived dynamic heterogeneity in a relaxor ferroelectric
1998
The polydispersive dielectric response of the relaxor ferroelectric lead magnesium niobate was investigated using nonresonant spectral hole-burning experiments. Using large alternating electric fields, specific parts of the relaxation-time distribution could be addressed selectively. This provides evidence for the dynamic heterogeneity of the dipolar reorientation process. The refilling of single as well as of double holes was much slower than the time scale set by the pump frequencies. Upon refilling, the holes exhibited no signs of spectral broadening. The present findings suggest a speedup of polarization response associated with a domain-wall depinning that is induced by the hole-burnin…
(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.