Search results for "Linear"
showing 10 items of 7165 documents
Localized molecular orbitals for excited states of polyenals, polyendials, and polyenones
2003
The work is focused on the generation of localized molecular orbitals for excited states. A recently developed a priori method based in a CAS-SCF–type algorithm is applied. The method generates directly localized orbitals and can be applied to multireference wavefunctions. A detailed description of the performance of the method as well as the locality of the MOs for the example of the singlet nπ* (CO) excited state is given. It is in general possible to obtain local orbitals for the doubly occupied and virtual valence orbitals. The partial delocalization of the π* (CO) orbital is discussed, as is the effect of the use of different CAS spaces. The systems under study are polyenals, polyendia…
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-
Up-conversion processes in NaLaF4:Er3+
2009
abstract Structural and spectroscopic investigation of NaLaF 4 :Er 3+ material at different doping concentrations ispresented. X-ray diffraction patterns, up-conversion luminescence spectra and decay curves for 2 H 9/2 ? 4 I 15/2 , 4 S 3/2 ? 4 I 15/2 and 4 F 9/2 ? 4 I 15/2 optical transitions in the material are shown and possibleexcitation routes are discussed. Raman spectrum for the undoped material is presented and the effectivephonon energy of the material is estimated. Based on the obtained results application of rare-earth dopedNaLaF 4 in the field of up-conversion phosphors is evaluated. 2009 Elsevier B.V. All rights reserved. 1. IntroductionFor many years rare-earth (RE) doped materi…
<title>Level-crossing spectroscopy of the 7, 9, and 10D states of Cs in an external electric field</title>
2007
We discuss experimental and theoretical studies of coherent excitation of magnetic sublevels in n D states of cesium that cross in an external electric field. Crossings of mF magnetic sublevels of hyperfine F levels with ΔmF = ±2 lead to resonances in the linearly polarized laser induced fluorescence, while crossings with ΔmF = ±1 lead to resonances in the circularly polarized laser induced fluorescence. These resonances can be exploited to observe alignment to orientation conversion. From the level crossing signals it is possible to measure atomic properties, such as the tensor polarizability α2 and the hyperfine constant A . Alignment to orientation conversion involves the deformation of …
Donor-acceptor substituted polyenes : orientation in mono- and multilayers
1992
Large molecules containing different chemical units whose interactions within the molecule result in new macroscopically observable effects, have become increasingly important.The organization of molecules of this type in ordered structures leads to functional molecular materials.Their use in molecular electronics requires that the units exhibit specific electronic properties. Recently, we reported on the intramolecular energy transfer through terminally substituted conjugated polyenes. An intramolecular electron transfer within donor-acceptor substituted polyenes can be achieved by introducing suitable terminal groups.
Calculations of the atomic structure of the KNbO3 (110) surface
2000
Abstract The O-terminated KNbO 3 (110) surface is modeled using a semi-empirical shell model and two different short-range interatomic potentials. We find this surface to be unstable with respect to a strong reconstruction and K-termination. This conclusion is confirmed by preliminary calculations using the ab initio linear combination of atomic orbitals (LCAO) formalism.
The chloro‐substituent enhances performance of 2,4‐bis (imino)pyridylchromium catalysts yielding highly linear polyethylene
2020
The five unsymmetrical 2‐[1‐(2,4‐dibenzhydryl‐6‐chlorophenylimino)ethyl]‐6‐[1‐(arylimino)ethyl]pyridine compounds (aryl: 2,6‐Me2Ph L1 , 2,6‐Et2Ph L2 , 2,6‐i Pr2Ph L3 , 2,4,6‐Me3Ph L4 and 2,6‐Et2–4‐MePh L5 ) were prepared and characterized with FT‐IR and 1H/13C NMR spectroscopy as well as elemental analysis. The treatment of L1 – L5 with CrCl3·3THF affords the corresponding chromium chloride complexes (Cr1 – Cr5 ) in excellent yields. The molecular structures of Cr2 and Cr3 characterized by X‐ray diffraction show a distorted octahedral geometry with three nitrogen atoms and three chlorine atoms around the metal center. On activation with either MAO or MMAO, Cr1 – Cr5 collectively display hig…
Electromechanical Properties of Ba(1–x)SrxTiO3 Perovskite Solid Solutions from First-Principles Calculations
2017
Many thanks to M. Maček-Kržmanc, R. A. Evarestov, D. Gryaznov and D. Fuks for fruitful discussions. This study was supported by the ERA-NET HarvEnPiez project.
Fe 2p photoemission magnetic dichroism with linearly polarized synchrotron radiation and with unpolarized A1 Kα radiation
1997
We report on the measurements and analysis of Fe 2p magnetic dichroism in the angular distribution of the photoelectrons from remanently magnetized Fe(100)surfaces with unpolarized, monochromatized A1 Kα X-rays of 1486 eV energy (MDAD)and with linearly polarized synchrotron radiation of energy 800 eV (LMDAD). The two experiments verify the atomic photoionization model of (L)MDAD including the dichroism effect between field-averaged experiments of different chirality.
Vertical and lateral drift corrections of scanning probe microscopy images
2010
A procedure is presented for image correction of scanning probe microscopy data that is distorted by linear thermal drift. The procedure is based on common ideas for drift correction, which the authors combine to a comprehensive step-by-step description of how to measure drift velocities in all three dimensions and how to correct the images using these velocities. The presented method does not require any knowledge about size or shape of the imaged structures. Thus, it is applicable to any type of scanning probe microscopy image, including images lacking periodic structures. Besides providing a simple, ready-to-use description of lateral and vertical drift correction, they derive all formul…