Barycenter of energy of lanthanide 4f(N)-(1)5d configuration in inorganic crystals

A semiempirical method for the evaluation of the barycenter of energy of 4f(N-1)5d configurations is presented. The environmental factors affecting the barycenter are given to be the bond volume polarization, fractional covalence of the chemical bond between the central ion and the nearest anion, and presented charge of the nearest anion in the chemical bonds. The barycenter energies of 4f(N-1)5d configurations of Eu2+ and Ce3+ are calculated in various crystals, and the results are in good agreement with the experimental values. A relationship is found between the barycenter of energy of the 4f(N-1)5d configuration on Eu2+ method offers the advantage of applicability to a broad class of luminescence materials and initiates a link between macroscopic properties and microscopic structure.

Electronic structures and chemical bonding in transition metal monosilicides MSi (M=3d, 4d, 5d elements)

Bond distances, vibrational frequencies, electron affinities, ionization potentials, dissociation energies, and dipole moments of the title molecules in neutral, positively, and negatively charged ions were studied using the density functional method. Ground state was assigned for each species. The bonding patterns were analyzed and compared with both the available data and across the series. It was found that besides an ionic component, covalent bonds are formed between the metal s, d orbitals and the silicon 3p orbital. The covalent character increases from ScSi (YSi) to NiSi (PdSi) for 3d (4d) metal monosilicides, then decreases. For 5d metal monosilicides, the covalent character increases from LaSi to OsSi, then decreases. For the dissociation of cations, the dissociation channel depends on the magnitude of the ionization potential between metal and silicon. If the ionization potential of the metal is smaller than that of silicon, channel MSi+-> M++Si is favored. Otherwise, MSi+-> M+Si+ will be favored. A similar behavior was observed for anions, in which the dissociation channel depends on the magnitude of electron affinity.

Electron affinities and ionization potentials of 4d and 5d transition metal atoms by CCSD(T), MP2 and density functional theory

The electron affinities and ionization potentials of 4d and 5d transition metal atoms were studied by CCSD(T), MP2 and density functional methods. The calculated results indicate that density functional method B3LYP has the best overall performance in predicting both electron affinity and ionization potential. SVWN gives largest IP and EA for 4d and 5d atoms. For the two basis sets used in this study, LANL2DZ and SDD, the performance of B3LYP/SDD combination is better than B3LYP/LANL2DZ, in particular for electron affinity calculation.

4f~(N-1)5d组态自旋允许与禁戒跃迁能级的研究

通过稀土光谱理论,计算了三价稀土离子的4fN-15d组态能级的f与d电子间的库仑相互作用,结果表明对于重稀土元素,其自旋允许跃迁能级位置高于自旋禁戒跃迁能级位置,并且两种能级间的能级差随f电子数的增加而依次减小。对于轻稀土元素,则自旋禁戒跃迁能级位置高于自旋允许跃迁能级位置。结果很好地解释了自旋禁戒跃迁能级的光谱现象。

Dependence of crystal field splitting of 5d levels on hosts in the halide crystals

The crystal field splitting of 5d level of EU2+ and Ce3+ in halide crystals has been studied. Our results indicate that the 10Dq splitting can be directly related to the homopolar part of average energy gap, the coordination number of central (doped) ion, the charge of neighboring anions and bond ionicity between central ion to nearest anions. A relation between the 10Dq splitting and the above mentioned factors is presented. Our calculated results are in reasonable agreement with diverse experiments.

Calculation of electrostatic energy H-e(fd) on 4f(N-1)5d configurations for heavy lanthanide ions

For the 4f(N-1)5d configuration the Coulomb interaction between f and d electrons was parameterized by F-k(fd) with K = 2, 4, and G(K)(fd) with K = 1, 3, 5. The spin-orbit interaction for 4f and 5d electrons can be parameterized by xi (f) and xi (d) respectively, which can be compounded into one lambda : lambda = axi (f) + bxi (d), where a and b are the corresponding coefficients. The energy expressions of H-e(fd) of the chief low-energy levels of 4f(N-) (1)5d configuration for heavy lanthanide ions were calculated and the corresponding spin-orbit parameters lambda were also given in LS coupling, which are profitable in analyzing the spectra of the heavy lanthanide ions.

Calculation of the electrostatic energy H-e(fd) on 4f(N-1)5d configuration of lanthanide ions

In LS coupling, the energy expressions of H-e(fd) of the chief low-energy levels of 4f(N-15)d (n < 9) configuration ions are calculated. H-e(fd) can be parameterized with F-K (k=2,4) and G(K)(k=1,3,5). f(k) and g(k), which are coefficients, times the corresponding parameter FK and GK leads to the energy expressions of H-e(fd).

π-烯丙基稀土配合物的合成、结构及其催化烯烃聚合反应机理的研究——Ⅱ.LiY(π-C_3H_5)_4·2.5D催化异戊二烯聚合反应机理的研究

在稀土配位共轭双烯烃聚合反应机理的研究中,一般认为按π-烯丙基机理进行,但迄今为止尚缺乏足够的实验证据。我们曾用~1H-NMR、一维~(13)C-NMR和二维~(13)C-NMR系统地研究了(CF_3COO)_2LnCl·EtoH-(i-Bu)_2AIH-共轭双烯烃(Ln=La、Pr、Nd、Sm、Tb、Ho、Sc和Y)均相聚合体系的聚合机理,提出了η~4-共轭双烯(顺式-反式-)和η~3-烯丙基(同式-对式-)机理。但由于广烯丙基稀土配合物稳定性差,难于合成,加之聚合体系中很难直接分离出π-烯丙基稀土配合物活性体,为此,至今尚未能用模型π-烯丙基稀土配合物对上述机理进行研究。我们已合成一系列π-烯丙基稀土配合物LiLn

三价铈离子5d态的晶场参数和能级位移

本文计算了LaF_3,LuF_3,CaF_2,SrF_2和BaF_2中Ce~(3+)离子5d态的晶场参数,计算结果和实验符合很好,同时讨论了5d态能级中心在晶体中的下降原因。

Spanish adaptation of the Expectancy Questionnaire (EQ) about alcohol effects in adolescents

Resumen tomado de la publicación

Propiedades psicométricas del Inventario de Cociente Emocional EQ-i : YV en alumnos superdotados y talentosos

Resumen basado en el de la publicación

Brief Emotional Intelligence Inventory for Senior Citizens (EQ-i-M20)

Resumen tomado de la publicaci??n

Är Mjukvaru-EQ:s så bra som utvecklarna lovar? : En jämförelse av hårdvaru- och mjukvaru-EQ:s

I denna uppsats undersöks skillnaden mellan EQ:s som analog hårdvara och dess digitala motsvarigheter, dvs. emuleringar i pluginformat. I uppsatsen undersöks enheterna genom tekniska mätningar samt lyssningstest. I mätningarna gick det att se tydliga skillnader i övertonsdistortionen även om resterande parametrar var bra emulerade. I lyssningstesten uppfattade lyssningspanelen relativt stora skillnader mellan enheterna. Detta visar på att emuleringarna inte är så bra och exakta som utvecklarna påstår.

Modelo 2,5D de predição de propagação para ambientes interiores utilizando o método do traçado de raios

A 2.5D ray-tracing propagation model is proposed to predict radio loss in indoor environment. Specifically, we opted for the Shooting and Bouncing Rays (SBR) method, together with the Geometrieal Theory of Diffrartion (GTD). Besides the line-of-sight propagation (LOS), we consider that the radio waves may experience reflection, refraction, and diffraction (NLOS). In the Shooting and Bouncing Rays (SBR) method, the transmitter antenna launches a bundle of rays that may or may not reach the receiver. Considering the transmitting antenna as a point, the rays will start to launch from this position and can reach the receiver either directly or after reflections, refractions, diffractions, or even after any combination of the previous effects. To model the environment, a database is built to record geometrical characteristics and information on the constituent materials of the scenario. The database works independently of the simulation program, allowing robustness and flexibility to model other seenarios. Each propagation mechanism is treated separately. In line-of-sight propagation, the main contribution to the received signal comes from the direct ray, while reflected, refracted, and diffracted signal dominate when the line-of-sight is blocked. For this case, the transmitted signal reaches the receiver through more than one path, resulting in a multipath fading. The transmitting channel of a mobile system is simulated by moving either the transmitter or the receiver around the environment. The validity of the method is verified through simulations and measurements. The computed path losses are compared with the measured values at 1.8 GHz ftequency. The results were obtained for the main corridor and room classes adjacent to it. A reasonable agreement is observed. The numerical predictions are also compared with published data at 900 MHz and 2.44 GHz frequencies showing good convergence