烷基取代酮羰基n→π~*跃迁的光谱规律

本文提出了开链酮化合物n→π跃迁的λ_(max)与酮羰基α-,β-位碳上烷基取代关系的经验公式。     

Theorie und Optimierung der radiometrischen Absorptionsmethode zur Analyse von Binärsystemen

Die Arbeit behandelt theoretisch das Auflösungsvermögen der Absorptionsmethode zur Analyse von Binārsystemen bei Anwendung von monoenergetischer Gamma- und Rötgenstrahlung. Es wird eine analytische Beziehung für die Funktion Δp abgeleitet, die die kleinstmöglichen Veränderung in der Zusammensetzung des Systems chgarakterisiert und die wir noch mittelts dieser Methode in Abhängigkeit von allen zu berückischtigenden Faktoren bestimmen könne. Aus den Extremwerten der Funktion Δp werden dann die optimalen Werte der Energine, der Schichtdicke, der Strahlungshäufigkeit und die Optimalwerte der restlichen Parameter so bestimmt, daβ das Auflösungsvermögen der Methode maximal ist. Die Theorie wird auf eine Ag-Cu-Legierung angewendet.     

Über die Isotopenzusammensetzung des Schwefels in seinem natürlichen Kreislauf

Es wird ein Modell des globalen Kreislaufs der Isotope des Schwefels erarbeitet, auf dessen Grundlage die säkularen Veränderungen der Isotopenzusammensetzung des Schwefels in sedimentären Sulfiden, in organisch gebundenem Schwefel und in sedimentären Sulfaten verstanden werden können. Das Modell berücksichtigt die Venwitterung von Magmatiten und sedimentärem Schwefel unter Oxydation von Sulfid zu Sulfat, die Verwitterung sedimentärer Sulfate, die Bildung sedimentärer Sulfide und organisch gebundenen Schwefels, die Bildung sedimentärer Sulfate, die Metamorphose der Sedimente und die Überführung sedimentären Schwefels in die Ozeane durch vulkanische Prozesse. Es wird gezeigt, daß nur die Isotopieeffekte bei der mikrobiellen Reduktion von Sulfat zu Sulfid, bei der Assimilation von Sulfaten durch die Pflanze und bei der Verwitterung sedimentärer Sulfide und organisch gebundenem Schwefel unter Oxydation von Sulfid zu Sulfat Einfluß auf die globale Isotopenzusammensetzung des Schwefels in den Sedimenten haben können. Im Wechselspiel dieser Prozesse kommen die säkularen Verānderungen der δ³⁴S-Werte, insbesondere die charakteristischen Schwankungen der δ³⁴S-Werte zustande. Dabei begünstigen starke Meeresbedeckungen der Erdoberfläche und warmes Klima die mikrobielle Reduktion von Sulfat zu Sulfid in den Ozeanen und führen zum Sinken bzw. Steigen der δ³⁴S-Werte in den sedimentären Sulfiden und im organisch gebundenen Schwefel bzw. in den sedimentären Sulfaten. Regressionen der Ozeane und kaltes Klima, insbesondere Vereisungen begünstigen die Verwitterung und Oxydation von Sulfiden zu Sulfaten und führen zu einem Steigen bzw. Sinken der δ³⁴S-Werte in den sedimentären Sulfiden und im organisch gebundenen Schwefel bzw. in den sedimentären Sulfaten.     

色谱－原子光谱应用于环境中痕量金属有机物的分析

不同形态的元素其生物效应差别很大，决定它们在环境中的行为和归宿。金属有机化合物分析属金属形态分析。这类化合物的分离多用色谱法。但色谱所用的检测器如电子捕获检测器、火焰离子化检测器和紫外可见光度计对金属的选择性较差，而原子光谱由于对金属有较好的选择性，用作色谱的检测器可以避免在测定过程中的许多干扰。本报告简要介绍色谱和原子光谱的各种联用方法及其在环境分析中的应用。     

Exchange fields in Gd–Fe intermetallics studied by inelastic neutron scattering

Inelastic neutron scattering (INS) was used to study the magnetic excitations in the compounds Gd_1−xY_xFe₂ and Gd_2−xY_xFe₁₄B. Three inelastic magnetic lines were observed in the INS spectra of these compounds, the two smaller lines appearing as shoulders to the main line. From the concentration-dependent shift of the dominant magnetic line we have obtained experimental information of the strength of the Gd–Gd interaction in these materials and showed that the Gd–Gd contribution to the total molecular field experienced by the Gd moments is roughly an order of magnitude smaller than the contribution of the Gd–Fe interaction. Our results are compared with several earlier published results, including results of electronic band structure calculations.     

DFT investigation of the geometrical and electronic structures of (X = B, N and Si) clusters

Geometrical and electronic structures of C₃₅X fullerenes with , N and Si as substitutional dopants have been studied. Three non-equivalent sites in the D_6h structure of C₃₆ have been considered for the substitution. We have found that the dopant has a strong tendency to substitute at sites where the carbon atom contributes significantly to the frontier orbitals of C₃₆ and has the weakest interaction with its nearest-neighbor atoms. The relative stability of C₃₅Si and C₃₅B (C₃₅N) has been investigated and high chemical reactivity of C₃₅Si has been predicted. Received 8 July 1999 and Received in final form 4 October 1999     

Spectroscopic and magnetic properties of Fe3Fe4(AsO4)6

The infrared (IR) and ⁵⁷Fe-Mössbauer spectra of Fe₃^IIFe₄^III(AsO₄)₆ were recorded and analyzed on the basis of its structural characteristics. The IR spectrum presents a high complexity, showing an important number of bands and splittings, as a consequence of the presence of three structurally independent AsO₄³⁻ groups. The analysis of the four quadrupole signals shown by the Mössbauer spectrum allowed to attain a detailed insight into the cation distribution over the available crystallographic sites. The alternating current susceptibility measurements indicate a paramagnetic to ferrimagnetic transition in the material at about 59 K.     

Thermoluminescence kinetic study of binary lead-silicate glasses

This paper describes a detailed experimental study of the thermoluminescence (TL) properties of four binary lead-silicate glasses, with PbO concentrations ranging from 32% to 62% in mole percent. The TL glow peaks between room temperature and 300 °C were analyzed using a systematic thermal cleaning technique. The T_max-T_stop and E-T_stop methods of analysis were used to identify the number of peaks under the glow curves, and to obtain the activation energy E for each TL trap. A computerized glow curve fitting analysis is used to fit the experimental data to four first-order peaks with maxima at temperatures of 54, 80, 110 and 210 °C, as measured with a heating rate of 2 °C/s. The kinetic parameters of the glow-peak at 210 °C were confirmed by using phosphorescence decay methods of analysis. The TL traps associated with the low-temperature TL peak at 54 °C are found to depend strongly on the PbO concentration of the samples, while the higher-temperature TL peaks show a behavior independent of the PbO concentration. The activation energy E and frequency factor s of the low-temperature TL trap associated with the peak at 54 °C are consistent with a trap involving a delocalized transition through the conduction band. However, the activation energies and frequency factors for the higher-temperature TL traps are consistent with traps involving localized transitions via an excited state below the conduction band. The data suggest that these higher-temperature TL traps are associated with the common silicate matrix in these binary silicate glasses.     

Theoretical study on the phase stability,elasticity, hardness and electronic structures of Ni–P compounds

A systematic investigation concerned with phase stability, elastic properties, hardness and relevant electronic structure of Ni–P compounds (Ni₃P, Ni₁₂P₅, Ni₂P, Ni₅P₄, NiP, NiP₂ and NiP₃) was carried out using first principles calculations. The calculated results show that the Ni–P compounds have strong hardness, ranging from 7.80–14.54 GPa. Also, the hardness values gradually increase with the P content. Electronic structure analysis shows that the strong Ni–P and part of P–P hybrid orbitals play important roles in the hardness of these compounds. The calculated elastic constants indicated that the Ni₃P, Ni₁₂P₅ and NiP₂ phases are significantly anisotropic, the NiP and Ni₂P exhibit some anisotropy, while the Ni₅P₄ and NiP₃ show a relatively isotropic character. At last, the properties of these Ni–P compounds including lattice constants, thermodynamic stability, elastic constants C_ij, bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν have been calculated.