Ab Initio Prediction of ^29Si-NMR Chemical Shifts

The ability of several ab initio models to predict experimental 29Si-NMR chemical shift is examined. The shielding values of trimethylsilyl chloride (A), t-butyldimethylsilyl chloride (B) and allyltrimethylsilane (C) are calculated by GIAO, CSGT and IGAIM methods, using HF/6-31G^*, B3LYP/6-31G^* , HF/6-311 G^**, B3LYP/6-311 G^** and MPWlPW91/6-311 G^** models respectively. The 29Si chemical shifts calculated by GIAO method using HF/6-311 G^** model are highly in agreement with those obtained experimentally. All of the models above reproduce the trends of chemical shifts in all cases studied, suggesting that the models are of practical value.     

银盘恒星运动学和化学丰度与银河系结构

大样本的银盘恒星的运动学数据和元素丰度特征是研究银河系结构及演化，尤其是银盘形成和演化的2个重要探针。本文首先介绍了银河系的总体结构特征，然后较详细的综述了以上2个探针的重要性。对我国LAMOST项目在研究银河系结构方面，尤其是银盘的形成和演化方面的能力作了合理的分析。     

SORPTION AND DESORPTION CHARACTERISTICS OF CADMIUM BY FOUR DIFFERENT SOILS IN NORTHEAST CHINA

1IN TR O D U C TIO NA s a persistentand toxic pollutant, cadm ium (C d) canresultin m any adverse health effects in a variety oftis-suesand organssuch asthe lung,kidney,urinary,blad-der,pancreas,breast and prostate (SA TA R U G etal.,2003).C adm ium in so…     

用遗传算法对自动控制系统数学模型寻优

探讨用遗传算法对数学模型进行优化。考虑到控制系统稳健性的要求 ,用遗传算法寻找出控制系统最佳稳定域 ,实现控制系统数学模型的寻优。阐述了用遗传算法求解问题的步骤和参数的取值 ,并用仿真实验对优化结果进行了检验。结果表明 :在控制系统数学模型的优化中 ,遗传算法具有其他算法无可比拟的优越性。     

基于可靠度理论的黄土高边坡优化设计

对黄土高边坡进行可靠性分析，应用数学原理和优化原理，建立了黄土高边坡的优化模型，对铜黄一级公路黄土高边坡进行分析验证。结果表明，该方法计算的结果与实际较接近．应用中易操作。