原子轨道方法研究He^2＋-He碰撞中电荷转移过程

应用双中心的原子轨道强耦合方法研究了He^2＋-He碰撞中的电荷转移过程，计算了随入射离子能量变化的单电子俘获总截面及各个次壳层的态选择截面，并与其它理论结果和实验结果进行了比较，发现我们的理论结果与实验很好的符合．针对中国科学院近代物理研究所最近的实验测量，我们也计算了电荷转移过程的微分截面．     

碳原子离子光电离截面的相对论多极计算

基于Dirac-slater自洽场方法，本文计算了C元素各价离子从低能到高能的光电离截面，考察了多极效应、相对论效应在不同能区对光电离截面的影响，并研究了光电离截面随光子能量、电离度、不同壳层变化的规律．通过各种理论计算结果的比较，分析了Kramers公式的适用性，计算中为了提高计算精度，我们采用了Grasp2程序包输出的束缚态波函数替换自洽场的波函数。     

水分子在不同电荷态的重离子作用下的离化作用

运用舍时密度泛函理论和局域密度近似方法，计算了水分子H2O在速度为12．5a0／fs的重离子C^＋和C^2＋作用下产生的各种电荷态的水分子离子的几率，平均逃逸电子敷和偶极矩的变化随时间的演化，计算结果表明，在重离子势最大时，电偶极矩的变化最大；重离子远离分子时，重离子的电荷态越高，产生高电荷态分子的几率反而越小。     

非对称双阱势的氢键链中质子的传递

考虑非对称势和阻尼下。研究庞小峰教授提出的氢键系统质子传递理论模型。其模型存在扭结孤子激发，给出孤子传递的精确解及质子传递的速度．     

Kinetics of the Oxidative Dehydrogenation of Propane over a VMgO Catalyst

The reaction kinetics of the oxidative dehydrogenation of propane was studied at 475-550℃ over a VMgO catalyst. Vanadium-magnesium-oxides are among the most selective and active catalysts for the dehydrogenation of propane to propylene. Selectivity to propylene up to about 60% was obtained at 10% conversion, but the selectivity decreased with increasing conversion. No oxygenates were detected, the only by-products were CO and CO2. The reaction rate of propane was found to be first order in propane and close to zero order in oxygen, which is in agreement with a Mars van Krevelen mechanism with the activation of the hydrocarbon as the rate determining step. The activation energy of the conversion of propane was found to be 122±6 kJ/mol.     

配体交换毛细管区带电泳拆分未衍生化氨基酸

以铜（Ⅱ）-L-谷氨酸络合物为手性分离选择剂，对苯丙氨酸、酪氨酸和色氨酸3种非衍生芳香族氨基酸的手性对映体拆分进行了研究，建立了一种快速、简便拆分未衍生化的氨基酸对映体的配体交换毛细管电泳方法。在使用10mmol／L NH4AC（pH5．0），5mmol／L CuSO4和10mmol／L L-谷氨酸的条件下，成功地拆分了苯丙氨酸、酪氨酸手性对映体；色氨酸手性对映体也得到部分分离；考察了电泳缓冲液组成、pH值等影响分离效果的因素。     

Synthesis of Diethyl Oxalate by a Coupling-Regeneration Reaction of Carbon Monoxide

This article describes a process for the synthesis of diethyl oxalate by a coupling reaction of carbon monoxide, catalyzed by palladium in the presence of ethyl nitrite. The kinetics and mechanism of the coupling and regeneration reaction are also discussed. This paper presents the results of a scale-up test of the catalyst and the process based on an a priori computer simulation.     

用L-脯氨酸衍生物作为手性流动相添加剂拆分对映异构体

用自制的N-十二酰基-L-脯氨酸和N-十二酰基-L-脯氨酸-3，5-二甲基苯胺两种L-脯氨酸衍生物作手性流动相添加剂，在氨丙基硅烷化硅胶柱上，用正己烷／异丙醇作流动相，对多种手性化合物进行了高效液相色谱拆分。实验结果表明：用N-十二酰基-L-脯氨酸作添加剂拆分的12种手性化合物，有8种手性化合物能得到拆分，具有较好的手性选择性。虽然用N-十二酰基-L-脯氨酸-3，5-二甲基苯胺作添加剂，手性选择性也较好，但由于含有苯环，紫外吸收增强，基线波动严重。     

Investigation of Aconitine-type Alkaloids from Processed Tuber of Aconitum carmiechaeli by HPLC-ESI-MS/MS~n

Introduction Aconitine-type alkaloids isolated from the roots of Aconitum carmiechaeli show a potential toxicity and a broad spectrum of bioactivity[1-4].On the basis of the C8-substituent of C19-diterpenoid skeleton,aconitine-type alkaloids can be divided into diester-diterpenoid alkaloids(DDAs),monoester-diterpenoid alkaloids(MDAs),and lipo-alkaloids(Fig.1).     

Adaptation of Cu/ZnO/Al_2O_3 to Temperature Change in Methanol Synthesis from CO_2 Hydrogenation

The induction behavior in CO2 hydrogenation was studied by varying the reaction temperature to investigate the adaptation of the Cu/ZnO/Al2O3 catalyst to the temperature change. The results indicated that a used catalyst had a tendency to keep the last running state in new reaction conditions for MeOH formation, and that this tendency was related to the difference in Cu/Cun+ ratio caused by CO2 and CO produced at different reaction temperatures. However, the reverse water-gas shift reaction (RWGS) induced at four temperatures was completely different from that of methanol synthesis. It implied that the two so-called competitive reactions in CO2+H2, RWGS and methanol synthesis, have different active centers.