Theoretical investigation of LaC3n+ (n = 0, 1, 2) clusters by density functional theory

LaC3n+ (n = 0, 1, 2) clusters have been studied using B3LYP (Becke 3-parameter-Lee-Yang-Parr) density functional method. The basis set is Dunning/ Huzinaga valence double zeta for carbon and [2s2p2d] for lanthanum, denoted LANL1DZ. Four isomers are presented for each cluster; two of them are edge binding isomers with C-2 upsilon symmetry, the other two are Linear chains with C-infinity upsilon symmetry. Meanwhile, two spin states for each isomer, that is, singlet and triplet for LaC3+, doublet and quartet for LaC3 and LaC32+, respectively, are also considered. Geometries, vibrational frequencies, infrared intensities, and other quantities are reported and discussed. The results indicate that at some spin states; the C-2 upsilon symmetry isomers are the dominant structures, while for the other spin states, linear isomers are energetically favored. (C) 1998 John Wiley & Sons, Inc.

Structure, Stability and Vibrational Spectra of LaC_5~n(n=-1,0,+1) Clusters

用密度泛含方法研究了ＬａＣ５ｎ（ｎ＝－１，０，＋１）分子簇的结构和稳定性及振动光谱，对这个六原子体系提出了三种可能构型，点群结构为Ｃ２ｖ对称性．第一个构型为Ｌａ接在弯曲的Ｃ５链上，第二个是Ｌａ通过二个键与Ｃ５环相连第三个是Ｌａ通过一个键与Ｃ５环相连；结果表明，第一个构型即当Ｌａ接在弯曲的Ｃ５链上时能量最低．振动光谱分析指出，当ｎ＝－１时，第二个构型为局域极小值；当ｎ＝＋１时，第一个和第二个构型为局域极小值；对ｎ＝０，局域极小值没有找到.

Theoretical Investigation of LaC~n and La_2C~n(n=-1,0,+1)Clusters

用密度泛函方法研究了ＬａＣｎ及Ｌａ２Ｃｎ（ｎ＝－１，０，＋１）分子簇的结构和稳定性．对Ｌａ２Ｃｎ体系，提出了两种可能构型，其中一种具有Ｃ２ｖ对称性，另一种具有Ｄ∞ｈ对称性．计算结果表明，对Ｌａ２Ｃｎ，当ｎ＝＋１，－１时，线状结构最稳定，并且在ｎ＝＋１时，Ｃ２ｖ结构极不稳定有收敛向线状结构的趋势．而当ｎ＝０时，Ｃ２ｖ结构最稳定．最后还计算了ＬａＣ和Ｌａ２Ｃ分子簇的电子亲和势和离化能.

X-Ray Photoelectron Spectroscopy Study of LaMn1-xFexO3 (x=0-1) Oxides

The redox potential, surface composition and oxygen species of a series of complex oxides LaMn1-xFexO3 (x=0-1) having perovskite structure (ABO(3)) have been investigated by means of XI'S. The variation of binding energies referring to Mn2p and Fe 2p under different treatment offerred an obvious evidence of redox between Mn and Fe, which could be expressed as Mn4+ + Fe(3-delta)+ Mn(4-delta)+ Fe3+ Feat Through computer fit three kinds of adsorbed oxygen species (O-I, O-II, O-III) have been evaluated based on the XPS spectra of O1s. From the variation of contents of different oxygen species, it could be concluded that. the redox occuring in the surface might be related with the adsorbed oxygen species O-I and O-II, furthermore the possibility of transfer of electron between adsorption site and oxygen was also discussed.

复合氧化物LaMn_(1-x)Fe_xO_3(x=0-1)的XPS研究

用XPS方法研究了具有ABO3结构的LaMn1-xFexO3（x＝0－1）氧化物的氧化还原性能、表面组成和吸附氧种．样品经还原和再氧化处理后，Mn2p和Fe2p结合能的变化对Fe和Mn之间发生的氧化还原提供了明显的证据．可表示如下：Me4＋＋Fe（3－δ）→Mn（4－δ）＋＋Fe3＋通过计算机用三种氧物种（OⅠ，OⅡ和OⅢ）对O1s峰进行拟合，确定了每种氧物种的状态．同时，以氧物种含量随还原、再氧化的变化，确定了发生在表面上的氧化还原反应同OⅠ和OⅡ吸附氧物种有关．在此基础上，对吸附位与氧之间的电子转移过程进行了讨论.

单态氧(1,0)~1Δ_g→~3∑_g~-近红外磷光的直接光谱观察

从光谱上直接观察了单态氧～1.07μm谱带。血卟啉、原卟啉、卟啉C和四氯四碘荧光素钠等含极性基团的光敏剂与非极性的四苯基卟吩在相同的溶剂中所产生的谱带形状有所不同,测量了β-胡萝卜素对单态氧的猝灭常数,与文献在1.27μm测得的数值一致。

Ce_(0.9)RE_(0.1)P_5O_(14)晶体中Ce~(3+)的发光寿命研究

利用时间相关单光子计数方法系统地测定了Ce_(0.9)RE_(0.1)P_5O_(14)晶体中Ce~(3+)的发光寿命。发现荧光寿命数值能够较好地说明双掺晶体中除Ce而外的其它稀土离子对Ce~(3+)的发光强度的增强或猝灭现象。

Ce_(0.9)Yb_(0.1)P_5O_(14)晶体的光电压光谱

前文在研究五磷酸铈晶体中Ln~(3+)对Ce~(3+)发光强度的影响时,发现当加入少量的Eu~(3+)和Yb~(3+)离子到CeP_5O_(14)晶体中能使Ce~(3+)的发射产生严重的猝灭现象,以致于用Ce~(3+)的302nm吸收带激发晶体时,观察不到Ce~(3+)的发射,或者十分微弱。令人费解的是Yb~(3+)离子在紫外和可见区无吸收带,Yb~(3+)离子的加入应该成为一个稀释离子,现却使Ce~(3+)的发射产生严

0-1背包问题的近似算法

本文将给出 0-1 背包(Knapsack)问题的几个近似算法,它们都是对 Greedy 算法的改进.对100个例子进行了计算和分析,结果令人满意.

e-Sispaf: Sistema de Informação e Promoção de Produtos e Serviços da Agricultura Familiar - guia de instalação e configuração do sistema. Versão 0,1.

O e-Sispaf é um sistema de informação que promove a consolidação e a disseminação de conhecimentos relativos ao mapeamento da produção e informações da comercialização e do mercado de produtos convencionais, orgânicos e artesanais para agricultura familiar. O objetivo do sistema é facilitar as transações entre produtores e consumidores, promovendo, assim a execução de ações efetivas para o crescimento da renda do segmento. Através do sistema, produtor e consumidor podem trocar informações e negociar suas produções diretamente, sem nenhum intermediário. O sistema é importante porque auxilia na tomada de decisões de todos os seus possíveis usuários (produtores, comerciantes e governos), que passam a contar com instrumentos decisivos para o planejamento das políticas agrícolas. O e-Sispaf foi Implementado utilizando-se software livre (osCommerce) para o ambiente web, eliminando assim custos para operacionalização. Baseia-se nos pressupostos do comércio eletrônico (e-commerce) e oferece aos usuários - que podem ser produtores rurais, cooperativas, associações ou organizações públicas ou privadas - a oportunidade de expor seus produtos e trocar dados, obtidos junto aos produtores, às cooperativas, às associações, aos órgãos do governo e/ou órgãos privados localizados na região de abrangência do e-Sispaf. Este guia contém um conjunto de informações, distribuídas em sessões, com o objetivo de facilitar a instalação e configuração do e-Sispaf. Algumas das opções de configuração disponibilizadas não foram utilizadas na atual versão do e-Sispaf. Elas fazem parte do software osCommerce e são configuradas para aquisição de produtos de forma on-line, o que não ocorre no e-Sispaf.

Prediction of ionic liquid properties. I. Volumetric properties as a function of temperature at 0.1 MPa

The prediction of molar volumes and densities of several ionic liquids has been achieved using a group contribution model as a function of temperature between (273 and 423) K at atmospheric pressure. It was observed that the calculation of molar volumes or densities could be performed using the "ideal" behavior of the molar volumes of mixtures of ionic liquids. This model is based on the observations of Canongia Lopes et al. (J. Phys. Chem. B 2005, 109, 3519-3525) which showed that this ideal behavior is independent of the temperature and allows the molar volume of a given ionic liquid to be calculated by the sum of the effective molar volume of the component ions. Using this assumption, the effective molar volumes of ions constituting more than 220 different ionic liquids were calculated as a function of the temperature at 0.1 MPa using more than 2150 data points. These calculated results were used to build up a group contribution model for the calculation of ionic liquid molar volumes and densities with an estimated repeatability and uncertainty of 0.36% and 0.48%, respectively. The impact of impurities (water and halide content) in ionic liquids as well as the method of determination were also analyzed and quantified to estimate the overall uncertainty. © 2008 American Chemical Society.

Heat capacities of ionic liquids as a function of temperature at 0.1 MPa. measurement and prediction

Heat capacities of nine ionic liquids were measured from (293 to 358) K by using a heat flux differential scanning calorimeter. The impact of impurities (water and chloride content) in the ionic liquid was analyzed to estimate the overall uncertainty. The Joback method for predicting ideal gas heat capacities has been extended to ionic liquids by the generation of contribution parameters for three new groups. The principle of corresponding states has been employed to enable the subsequent calculation of liquid heat capacities for ionic liquids, based on critical properties predicted using the modified Lydersen-Joback-Reid method, as a function of the temperature from (256 to 470) K. A relative absolute deviation of 2.9% was observed when testing the model against 961 data points from 53 different ionic liquids reported previously and measured within this study.

A study to optimise the temporal drive pulse structure for efficient XUV lasing on the J=0-1, 19.6 nm line of Ge XXIII

Short pulses of 100 ps FWHM duration at 1.06 mu m wavelength are used as the pump source for driving the J = 0-1, 19.6 nm, Ne-like germanium X-ray laser. Different combinations of short pulses are investigated and quantitatively compared. Configurations investigated include a single pulse, double pulses at 400 ps and 800 ps separation, single pulses with prepulses and double pulses with prepulses. Data are presented in the form of integrated energy measurements, and supported by modelling. The most efficient short pulse configurations are shown to be orders of magnitude more effective than pumping with nanosecond duration pulses. (C) 1997 Elsevier Science B.V.