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131.
We have calculated total and differential cross-sections for 1s →ns (n = 2, 3, 4) electron impact excitation of hydrogen and hydrogenic ions at various energies in Coulomb-projected Born approximation.
Distortion due to static interactions, target polarization and exchange effects has been incorporated in the initial channel.
The present calculations have been compared with other theoretical and experimental results. 相似文献
132.
本文在Skyr}e相互作用、核物质近似和自洽半经典方法的基础上,将微观光学势的自洽研究推J“到中能区(60-r300MeV),研究了”+907r在该能区光学势的径向形状和温度效应 相似文献
133.
Manju Rajeswaran Thomas N. Blanton David R. Whitcomb Nicholas Zumbulyadis Brian J. Antalek Scott T. Misture 《Journal of solid state chemistry》2006,179(4):1053-1059
In continuation of our interest in solid-state structures of silver complexes of photographic importance, the structure for silver benzotriazole (AgBZT), has now been obtained. The preferred method for solving crystal structures is via single-crystal X-ray diffraction (XRD). However, for some materials, growing single crystals of appropriate size and quality is often difficult or even impossible. AgBZT is an example of such a silver complex with poor solubility. The usual routes to preparing single crystals using recrystallization from a cooperating solvent resulted in polycrystalline powder samples. We propose a crystal structure for AgBZT, solved from synchrotron X-ray powder diffraction data, using a direct-space Monte Carlo simulated annealing approach. AgBZT crystals are monoclinic, (P21/c), with unit cell dimensions, a=14.8052(3) Å, b=3.7498(4) Å, c=12.3495(12) Å, and β=114.200(6)°. The AgBZT complex is constructed from all three of the Benzotriazole (BZT) nitrogens bonding to a separate silver atom. As a consequence of this bonding mode, the structure is a highly cross-linked, coordination polymer. 相似文献
134.
In this paper, according to the molecular fragment principle, a series of eight ternary luminescent lanthanide complex systems were assembled, and whose compositions were determined with elemental analysis and infrared spectrum: Ln(MA)3(L)·H2O, where Ln = Sm, Eu, Tb, Dy; HMA = α‐methylacrylic acid; L = 1,10‐phenanthroline (phen), 2,2′‐bipyridine (bipy). The photophysical properties of these functional molecular systems were studied with ultraviolet‐visible absorption spectrum, and fluorescence excitation and emission spectrum. It was found that the heterocylic compounds (phen and bipy) act as the main energy donor and luminescence sensitizer for their suitable energy match and effective energy transfer to the emission energy level of Ln3+ ions. MMA ligand was only used as the terminal structural ligand to influence the luminescence. Especially terbium complex systems show the strongest luminescence for the optimum energy match and transfer between phen (bipy) and Tb3+ ion. 相似文献
135.
WANG Dong-Lai② SHEN Hong-Tao ZHAI Yu-Chun 《结构化学》2006,25(6):719-723
1 INTRODUCTION All fullerenes made so far obey the isolated pentagon (IPR)[1], which governs the stability of fullerenes comprising hexagons and exact 12 pen- tagons. Smaller fullerenes, which violate the IPR, are predicted to have high instability and especially difficult isolation due to their condensed pentagons and increased strain. The production of smaller fullerene C36 has been reported[2]. However, the definite characterization of a C36-based solid is in doubt. Moreover, variou… 相似文献
136.
A. O. Manyashin A. I. Fomenko V. N. Storozhenko N. T. Berberova 《Russian Journal of Electrochemistry》2003,39(11):1240-1244
Stoichiometry and kinetics of reactions of 2,6-diphenyl-4-chloropyrylium, 4-chloroflavylium, 4-bromoflavylium, and 4-iodoflavylium perchlorates with nucleophiles N,N-dimethylaniline and n-phenylenediamine are studied using cyclic voltammetry and spectroscopy. Nucleophilic substitution in these compounds proceeds via the formation of a charge-transfer complex, which converts into a radical ion pair as a result of the electron transfer. Heterolytic clevage of the C–Hal bond occurs at the stage of pyranyl (flavanyl) radical. 相似文献
137.
Michelle J. S. Spencer Andrew Hung Ian K. Snook Irene Yarovsky 《Surface science》2003,540(2-3):420-430
The adsorption of atomic S on the Fe(1 1 0) surface is examined using density functional theory (DFT). Three different adsorption sites are considered, including the atop, hollow and bridge sites and the S is adsorbed at a quarter monolayer coverage in a p(2 × 2) arrangement. The hollow site is found to be the most stable, followed by the bridge and atop sites. At all three sites, S adsorption results in relatively minor surface reconstruction, with the most significant being that for the hollow site, with lateral displacements of 0.09 Å. Comparisons between S-adsorbed and pure Fe surfaces revealed reductions in the magnetic moments of surface-layer Fe atoms in the vicinity of the S. At the hollow site, the presence of S causes an increase in the surface Fe d-orbital density of states between 4 and 5 eV. However, S adsorption has no significant effect on the structure and magnetic properties of the lower substrate layers. 相似文献
138.
LIU Hui-Min ZHANG Wei XIN Ying ZHANG Wen-Qin② 《结构化学》2004,23(5):532-536
1 INTRODUCTION We are presently involved in the synthesis and photodimerization of the analogues of trans-2-sty- rylbenzoxazole (BOEP), which have been widely reported as fluorescent whiteners and remedies[1]. Some structures of BOEP derivatives and thei… 相似文献
139.
Reduction of tetranuclear heterometallic complex Mo2Mg2 was simulated using the B3LYP and PBE density functional methods. The results of geometry calculations of the initial complex
[MoVIO2Mg(MeOH)2(OMe)4]2 and a partially reduced MoV complex are in good agreement with experimental data. The reduced MoIII complex is characterized by a decrease in the binding energy of aqua ligands. Structural rearrangement of the complex with
release of a coordination position at the Mo atoms requires small energy expenditure. One can assume that the reduction of
the polynuclear complex causes overcrowding of its coordination sphere, which favors formation of dinitrogen complexes.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 441–457, March, 2008. 相似文献
140.
The supersymmetric WKB approximation of ring-shaped oscillator potential in r and θ dimensions with spherical polar coordinates
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According to calculation of the energy spectrum of ring-shape oscillator potential by using the supersymmetric WKB approximation, it is shown that the energy spectrum of some noncentral separable potentials can be exactly obtained in r and θ dimensions by above method. 相似文献