激光核聚变中的一种X光解谱方法

本文在SAND迭代法的基础上,采取带有周期性光滑化的限幅迭代方法,求解激光核聚变中的X光能谱取得了较好的结果。这个方法适用于根据亚千X射线谱仪、多道k边滤波谱仪和多道滤波-荧光谱仪的测量结果回推靶等离子体的X射线能谱。计算结果表明,该方法完全抑制了数值不稳定性,消除了非物理的“负能谱”现象和解谱结果中的数值结构。特别是该方法对初始试探谱有很强的适应性,解谱计算结果与初始试探谱无关。     

Theoretical study of PO and PO−

The diatomic systems, PO and PO^– are studied, using numerical Hartree-Fock (NHF) and coupled-cluster calculations. The latter employs a hybrid NHF and Slater orbital basis set. Highly accurate CCSD methods predict bond lengths accurate to <0.004 Å and frequencies to 60 cm^–1. In addition the electron affinity of PO is computed to be 0.89 eV compared to an experimental value of 1.09±0.01. Comparisons are made with SCF and MBPT(2) results for PO⁺ using conventional basis sets.Dedicated to Professor J. Koutecký on the occasion of his 65th birthdayGuggenheim Fellow     

n型T'-214相超导体的结构和性质

T＇－214相化合物R2-xCexCuO4（R为稀土离子）成为超导体决定于R3+的离子半径大小、Ce4+的取代量和化合物的热处理时的稳定性．从Raman光谱实验结果提出热处理过程中发生电荷转移．Ce4+的取代引起TN（Cu）下降，当TN（Cu）降到0时，超导性出现。不同的稀土离子TN（Cu）不同，稀土离子的反铁磁性（AFM）与超导性（SC）共存。热电势的测量结果可以用双通道模型解释，n型超导体中电子与空穴共存．     

Coordination modes of 2-hydroxynicotinic acid in second- and third-row transition metal complexes

The new Pd(II), Pt(II), Re(V), Mo(VI) and W(VI) complexes of 2-hydroxynicotinic acid (H₂nicO), trans-[PdCl(HnicO)(PPh₃)₂]·0.75CH₃CN (1), K[PdCl(HnicO)₂]·H₂O (2), [Pd(HnicO)₂(bipy)] (3), cis-[PtCl(HnicO)(PPh₃)₂]·0.75CH₃OH·0.5H₂O (4), [PtCl(HnicO)(bipy)] (5), cis-[ReOI₂(HnicO)(PPh₃)] (6), Na₂[Mo₂O₆(HnicO)₂]·5H₂O (7), Na₂[Mo₄O₁₂(HnicO)₂]·2H₂O (8) and Na₂[W₂O₆(HnicO)₂]·5H₂O (9) have been prepared. The crystal structures of 1 and 4, were determined by X-ray diffraction and show the HnicO⁻ ligand coordinated to palladium or platinum through the nitrogen atom only. Infrared, Raman, ¹H and ¹³C{¹H} NMR spectroscopic data for the complexes are presented and are in agreement with the crystallographic results.     

Ab initio calculations of vibronic activity in phosphorescence microwave double resonance spectra of p-dichlorobenzene

The phosphorescence spectrum of p-dichlorobenzene has been calculated using multiconfiguration self-consistent-field wave functions and the quadratic response technique. Attention has been paid to the intensity distribution of the singlet–triplet (³B_1u¹A_g) transition through a number of vibronic subbands. The second order spin–orbit coupling (SOC) contribution to the spin splitting of the ³B_1u (^3*) state is found to be almost negligible, and the calculations therefore provide a good estimate for the zero-field splitting (ZFS) parameters based only on the electron spin–spin coupling expectation values. Nuclear quadrupole resonance constants for the different Cl isotopes are also calculated to accomplish the ZFS assignment. The electric dipole activity of the spin sublevels in the triplet–singlet transitions to the ground-state vibrational levels is estimated by calculations of derivatives using distorted geometries which are shifted from the equilibrium position along different vibrational modes. A vibrational analysis of the phosphorescence spectrum, based on the SOC-induced mixing of the singlet and triplet states calculated along different vibrational modes, provides reasonable agreement with experimental data.Acknowledgment O. R.-P. would like to thank the European MOLPROP network for support. The authors thank Alexander Baev for fruitful discussions. This work was supported by the Swedish Royal Academy of Science (KVA).     

GAS PERMEABILITY OF COPOLY(1-TRIMETHYL-SILYL-1-PROPYNE-PENTAMETHYL-DISILYL-1-PROPYNE) MEMBRANE

The permeability of copoly (1-trimethylsilyl-1-propyne-pentamethyldisilyl-1-propyne) membrane for twelve gases (0_2, N_2, CO_2, H_2, D_2, He, At, CH_4, C_2H_4, C_2H_6, C_3H_6 and C_3H_8) was examined. The basic laws of solution and diffusion of the gases in the membrane were expounded preliminarily. It was found that a linear relationship between logarithm of diffusion coefficient (D) and critical molar volume (V_c) of the gases. The permeation characteristics of the gases in the copoly (1-trimethylsilyl-1-propyne-pentamethyldisilyl-1-propyne) membrane was also discussed.     

Determination of molecular orientation distribution of a stable paramagnetic probe in oriented 4-cyano-4’-<Emphasis Type="Italic">n</Emphasis>-pentylbiphenyl

The molecular orientation distribution function of a stable radical 4-hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl in magnetic-field oriented 4-cyano-4’-n-pentylbiphenyl was determined from the angular dependence of the ESR spectra. The preferred molecular orientation of radical species in the liquid crystal matrix was determined. The temperature evolution of the orientation distribution function was studied.__________Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 1, pp. 190–195, January, 2005.     

柠檬酸铝/聚丙烯酰胺胶态分散凝胶反应动力学和机理的研究

采用粘度法研究了柠檬酸铝（AlCit)与部分水解取丙烯酰胺（HPAM）胶态分散凝胶体系的反应动力学。结果表明，胶态分散凝胶体系的交联反应是一级反应。并推导出胶态分散凝胶体系的反应动力学方程。     

Addition of diazocyclopropane generatedin situ to vinyl bromide and chemical transformations of the resulting 5-bromospiro(1-pyrazoline-3,1′-cyclopropane)

The reaction of diazocyclopropane generatedin situ with vinyl bromide occurs as regioselective 1,3-dipolar cycloaddition to give 5-bromospiro(1-pyrazoline-3,1′-cyclopropane) in ∼60% yield. Reactions of the latter with nucleophilic reagents, which can occur both with retention and opening of the cyclopropane ring, were studied. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 688–690, April 1998.