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1.
A recently proposed perturbational approach to the electron correlation cusp problem 1 is tested in the context of three spherically symmetrical two‐electron systems: helium atom, hydride anion, and a solvable model system. The interelectronic interaction is partitioned into long‐ and short‐range components. The long‐range interaction, lacking the singularities responsible for the electron correlation cusp, is included in the reference Hamiltonian. Accelerated convergence of orbital‐based methods for this smooth reference Hamiltonian is shown by a detailed partial wave analysis. Contracted orbital basis sets constructed from atomic natural orbitals are shown to be significantly better for the new Hamiltonian than standard basis sets of the same size. The short‐range component becomes the perturbation. The low‐order perturbation equations are solved variationally using basis sets of correlated Gaussian geminals. Variational energies and low‐order perturbation wave functions for the model system are shown to be in excellent agreement with highly accurate numerical solutions for that system. Approximations of the reference wave functions, described by fewer basis functions, are tested for use in the perturbation equations and shown to provide significant computational advantages with tolerable loss of accuracy. Lower bounds for the radius of convergence of the resulting perturbation expansions are estimated. The proposed method is capable of achieving sub‐μHartree accuracy for all systems considered here. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003 相似文献
2.
Viorel Cîrcu Doina Mănăilă-Maximean Constantin Roşu Monica Iliş Yann Molard Florea Dumitraşcu 《Liquid crystals》2013,40(2):123-132
A series of ortho-metallated Pd and Pt complexes containing an imine ligand carrying three alkoxy chains and N-benzoylthiourea derivatives as co-ligands were prepared and their liquid crystalline properties investigated. Their structures were assigned based on elemental analysis, IR and 1H NMR spectroscopy, whereas thermal properties were investigated by differential scanning calotimetry and polarising optical microscopy. All the compounds exhibit monotropic transitions involving nematic and smectic A phases, with the mesomorphic behaviour strongly related to the type of N-benzoylthiourea as well as the metal centre used. The thermally stimulated depolarisation current technique was employed to determine the conduction mechanism, phase transition temperature and the activation energies for one of the ortho-metallated Pd complexes. 相似文献
3.
Ann‐Christine Albertsson Geta David Clara Strandberg Doina Bilba Carmen Paduraru 《Journal of polymer science. Part A, Polymer chemistry》2005,43(23):5889-5898
Poly(trimethylolpropane trimethacrylate) microspheres with a narrow size distribution were obtained by precipitation polymerization. They were subsequently modified by surface grafting with acrylic acid in a polar ethanol–water reaction medium, without stabilizer, yielding core‐shell particles with diameters in the micrometer range. The resulting polymeric material was characterized by SEM and potentiometric titration, FTIR spectroscopy, and thermal analysis. It was shown that the particle characteristics (size, size distribution, and functionality) obtained by this straightforward procedure can be controlled by modifying the synthesis parameters (monomer concentration, agitation rate, and temperature). The high functionality, the chemical and physico‐mechanical stability, as well as the possibility to control the performances of the resulting polymeric materials by synthesis allow its applications in various areas. Envisaging separation and catalysis domains, Cu(II), Cd(II), and Cr(III) uptake capacity from aqueous solutions was investigated under noncompetitive conditions as a function of synthesized particle functionality, time, and pH range. It was also found that the addition of the carboxylated microparticles to polyethylene stabilized with α‐tocopherol improved the thermo‐oxidative behaviour of the polymeric material. © 2005 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 43: 5889–5898, 2005 相似文献
4.
The purpose of this work was to investigate the effect of several factors (anion type in the copper salt, pH and concentration of the salt solution) on the structure and thermo-oxidative degradation of the polyacrylamidoxime-copper chelates, by using elemental analysis, IR spectroscopy and dynamic thermogravimetry. The chelates containing copper ions as sulphate exhibit a better initial thermal stability than the polyacrylamidoxime fibre presumably due to the crosslinking generated by the intermolecular complexation of the ions; the removal of the sulphate anions takes place concomitantly with the second step of polymeric chain decomposition. The initial thermal decomposition of the chelates formed by copper ions as nitrate begins at lower temperatures as compared to the polyacrylamidoxime fibre, probably by the nitrate anion release, which partly overlaps the initial decomposition of the copper ion-crosslinked polymeric chains. Copper ions as either sulphate or nitrate catalyse the reactions involved in the main step of polyacrylamidoxime fibre decomposition; the higher the copper amount, the stronger the catalytic effect. 相似文献
5.
We demonstrate the controlled preparation of Er‐ and Eu‐doped GaP‐oxide porous composites. The fabrication procedure entails the use of porous semiconductor templates and the impregnation of rare earth ions from a rare earth salt solution in alcohol and thermal treatment. The composites exhibit strong green and red emission that comes from finely dispersed ErPO4 and EuPO4 oxide submicron phases in the composite. These materials may prove useful in future generations of optoelectronic and photonic devices. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
6.
The periodic unfolding method was introduced in 2002 by D. Cioranescu et al. for the study of classical periodic homogenization. In this Note, we extend this method to perforated domains introducing also a boundary unfolding operator. As an application, we study the homogenization of some elliptic problems with Robin condition on the boundary of the holes. To cite this article: D. Cioranescu et al., C. R. Acad. Sci. Paris, Ser. I 342 (2006). 相似文献
7.
We present the results of electrical resistivity measurements performed on 20Fe2O380[3B2O3(1?x)PbOxAuOv] glasses, with AuOv=K2O, Ca, As2O3 and GeO2. For a given temperature the electrical conductivity is linearly dependent on the fraction of ferrous ions. The experimental data are well described by using a model involving small polarons. 相似文献
8.
Crosslinked copolymers of acrylamide were obtained by the aqueous suspension polymerization method. Divinylbenzene and N,N-methylene-bis-acrylamide were used as crosslinking agents. Ethylacrylate was used as a third comonomer. The real acrylamide content in the crosslinked copolymers was calculated taking into account the found nitrogen content after the removal of the soluble fractions. The water uptake in dependence on the copolymer structure gave information on the hydrophilicity of these copolymers. Hofmann degradation of the amide groups led to copolymers containing vinylamine functional groups, which were characterized by IR spectroscopy and by anion exchange capacity. Carboxylic groups were generated by the alkaline hydrolysis of the ester groups. 相似文献
9.
10.
Michael P. Doyle Doina G. Ene Chad S. Peterson Vince Lynch 《Angewandte Chemie (International ed. in English)》1999,38(5):700-702
The intramolecular addition of a diazo ester group to a triple bond in the presence of chiral dirhodium(II ) carboxamidate catalysts gives macrocyclic lactones with a fused cycloproprene ring [Eq. (a)]. This efficient reaction is characterized by high enantiocontrol (up to 98% ee) and chemoselectivity. 相似文献