基态和激发态氧振动光谱的量子力学计算

利用分子势能函数的Murrell-Sorbie和PG函数形式,将时域有限差分法应用基态和激发态氧分子的振动能级的量子力学计算,计算结果令人满意.     

北京正负电子对撞机(BEPC)上的试验束及其物理工作

本文介绍了北京正负电子对撞机(BEPC)上的试验束的初级束的研制;报道了次级束的产生和次级束中正电荷粒子的鉴别与测量;简单介绍了利用试验束进行的量能器模块的辐照损伤研究.     

Cu的类F、类Ne和类Na离子的相对论多组态计算和相关效应的讨论

本文应用加Briet与QED修正的相对论多组态方法对Cu的类F、类Ne和类Na离子的精细结构能级和跃迁参数进行了计算,获得的数据和文献值符合很好。对相对论多组态方法中的相关效应做了分析与讨论,以高剥离度Cu离子为例,总结出判断非动力学相关与动力学相关效应大小的一些规则。     

Operation analysis of natural resources and their pan-weighted network models

In this paper, we propose a competition-share 3-category principle, on which we unite the problems of natural resources, energy, population and environment and so on into a mutual scheme, and provide a united model for the comprehensive research on these problems. This makes the idea of operation analysis of natural resources clearer and the relationships between each of their parts more obvious. On the basis of the above discussion, we propose mathematical models for the operation analysis of multi-networks and the solution of the above global comprehensive problems. We discuss, especially, Shengke (growth and restraint) relationships between two networks of natural resources and share-competitors and their analysis models, providing mathematical tools for solving the problems of the resource-population and the resource-economy, etc. Supported by Science Fund of Lanzhou University.     

β-胡萝卜素分子的黄琨因子的温度特性

β-胡萝卜素具有光采集、光防护功能, 又是重要的光电材料, 它在外场下的分子结构和性能变化既有理论意义也有应用价值。测量了β-胡萝卜素在环己醇中68～26 ℃温度范围内的紫外-可见吸收、拉曼光谱。实验结果表明随着温度的降低, 黄琨因子和碳碳键每个振动模的电子-声子耦合常数减小, 紫外-可见吸收光谱红移, 碳碳键拉曼散射截面增加。用线性链状多烯分子的“相干弱阻尼电子-晶格振动模型”、“有效共轭长度模型”等理论给予了解释。随着温度的降低,β-胡萝卜素分子的热无序减小,分子结构有序性增加,π电子离域扩展,有效共轭长度增加,导致紫外-可见吸收光谱红移和强的拉曼活性。相干弱阻尼电子-晶格振动增强,使碳碳键拉曼散射截面增加。引用带有量纲的电子-声子相互作用常数,既可以与黄昆因子建立关系式,计算出碳碳键每个振动模的数值,也可以表征分子的有效共轭长度,π电子离域程度及拉曼散射截面的大小等。     

灰毛大青黄酮苷的分析方法和提取工艺

采用紫外分光光度法、硝酸铝-亚硝酸钠法和高效液相色谱法分别测定了灰毛大青黄酮苷含量,通过正交试验研究了灰毛大青黄酮苷提取工艺.试验结果表明3种分析方法结果相差较大,通过测定机理分析,确立了硝酸铝-亚硝酸钠法为灰毛大青黄酮苷含量测定的适宜方法,3种方法都具有较好的线性关系,精密度、稳定性、重现性和回收率均符合要求;正交试验的适宜工艺条件为料液比1∶6 （g/V）、提取温度70℃、提取时间60min和提取次数3次,在此条件下黄酮苷得率为9.9330mg/g.     

基于protel DXP 2004的RLC电路仿真

用protel DXP 2004软件对RLC电路的暂态过程进行仿真实验分析,主要介绍了仿真电路的创建,并结合电路理论仿真了电路在欠阻尼、临界阻尼和过阻尼三种阻尼状态下的暂态过程。     

A polyene chain of canthaxanthin investigated by temperature-dependent resonance Raman spectra and density functional theory （DFT） calculations

We report on a temperature-dependent resonance Raman spectral characterization of the polyene chain of canthax- anthin. It is observed that all vibrational intensities of the polyene chain are inversely proportional to temperature, which is analyzed by the resonance Raman effect and the coherent weakly damped electron/lattice vibrations. The increase in intensity of the CC overtone/combination relative to the fundamental with temperature decreasing is detected and discussed in terms of electron/phonon coupling and the activation energy Uop. Moreover, the polyene chain studies using the density functional theory B3LYP/6-31 G＊ level reveal a prominent peak at 1525 cm-1 consisting of two closely spaced modes that are both dominated by C=C stretching coordinates of the polyene chain.     

原子──分子离子反应N＋NH~＋（0，0）→N_2（V’，j’）＋H~＋的准经典轨线的研究

用准经典轨线法研究原子－原子离子反应Ｎ＋ＮＨ＋（０，０）→Ｈ＋＋Ｎ２（ｖ’，ｊ’）。这是一个放能的无阈能反应，且存在平均振动能随初始平动能升高而线性下降的特点。基于对势能面的分析，成功地解释了反应机理。     

Cr~(4 )∶YAG能级结构的全量子力学计算

采用基于分子轨道理论CIS(ConfigurationInteractionofSinglySubstitution)的全量子力学方法计算了掺杂Ca和Cr离子的YAG晶体中 [CrO4 ]4 -团簇离子的能级结构。结果给出了Cr4 团簇 2 0个谱项能级随Cr -O键距的变化 ,对比表明在间距为 173pm时 ,能级结构在可见光及近红外范围的主要光谱特征与实验结果符合得较好