原子中电子组态的原子光谱项,光谱支项的快速推算

教课书中只对一些简单的非等价组态和两个电子的等价组态作了推导,但运算烦琐,本文编制了推算任一电子组态的原子光谱项及光谱支项的 BASIC 通用程序,对元素周期表中各原子的基电子组态处理结果表明,它具有输出迅速、清晰、准确等优点,结果满意。     

置换群理论确定等价组态原子光谱项的计算机程序ATEC

基于置换群理论导出的生成函数,编制了确定等价组态原子光谱项的计算机程序 ATEC,可计算指定组态的全部光谱项及支项,求出每种谱项出现的次数并选取基项。对于 P~1—f~(13)的所有组态,得到了与文献值完全符合的计算结果。     

推求原子光谱项及其微状态的程序

原子光谱项,能级和微状态波函数的计算对于量子力学,光谱学及配位场理论的重要性是众所周知的。对于多电子的等价组态,现有的三类方法(逐级消去法、群论方法和速算方法)都较为繁琐,如f~7有3432个微状态,手工计算其光谱项等将是困难甚至不可能的。鉴于谱项推求的重要性和量化计算中广泛使用微状态行列式波函数的原因,快速、方便而准确地导出谱项和微状态是很有意义的。为此,我们根据行列式波函数法逐级消去的思想,用FORTRAN语言编制了有关程序。     

原子和离子的f~k与g~k的计算机解法

本文给出了原子和离子能量表达式中的库仑积分与交换积分系数f~k与g~k的计算方法,同时给出了计算中所涉及的Racah系数、U~(k)、V~(lk)和C~(k)矩阵等光谱参量的计算方法,我们用FORTRAN语言编写了关于f~k与g~k的计算机程序,只要输入与光谱项有关的量子数,即可迅速得到相应的f~k与g~k值,避免了烦琐的人工推算。     

方酸菁染料结构与电子性质的分子轨道法研究

采用改进的半经验分子轨道法(PPP—SCF—MO)计算了8种吲哚方酸菁染料分子的电子结构和电子光谱,计算得到的最大吸收峰波长与实验值较好的一致,计算得到的荧光跃迁能ΔE_(fl)与荧光峰波数υ_(fl)存在如下关系:υ_(fl)=10.664ΔE_(fl)-3.1299(k·cm~(-1)),r=0.9721。计算得到的前线轨道能量E_(HOMO)和电子跃迁能E_(abs)与氧化电位E_(1/2,OX)存在如下关系:E_(1/2,OX)=0.520(-E_(HOMO))+4.291E_(abs)-11.100,r=0.909。并讨论了电子结构与光谱性能的关系。     

运用微机推求组态的j—j偶合谱项

本文提出了推求j-j偶合原子谱项的系统方法,并编制了计算程序。利用本程序可方便、准确地求出各种等价组态和非等价电子组态j-j偶合的原子谱项。     

方酸菁染料结构与电子性质的分子轨道法研究

采用改进的半经验分子轨道法(PPP-SCF-MO)计算了8种吲哚方酸菁染料分子的电子结构和电子光谱,计算得到的最大吸收峰波长与实验值较好的一致,计算得到的荧光跃迁能△Efl与荧光峰波数vfl存在如下关系vfl=10.6649△Efl-3.1299(k@cm-1),r=0.9721.计算得到的前线轨道能量EHOMO和电子跃迁能Eabs与氧化电位E1/2,ox存在如下关系E 1/2,ox=0.520(-EHtOMO)+4.291Eabs-11.100,r=0.909.并讨论了电子结构与光谱性能的关系.     

回溯矩阵法推求等价电子复杂组态的原子光谱项

等价电子复杂组态原子光谱项的推求方法是量子化学、结构化学研究的重要内容，此文提出了一种可运用计算机推求的新方法。它采用了计算机常用算法中的回溯法确定等价电子的微观状态，并用矩阵表示；再利用MATLAB 6．1的矩阵运算功能去挑选原子光谱项。用此回溯矩阵法计算了任意等价电子复杂组态的全部原子光谱项，其算法简明，快速准确，并能显示计算过程和中间结果，可广泛应用于结构化学的研究和教学。     

一种估计网络可靠性的蒙特卡洛方法

将K—终端剩余连通可靠度的概念推广到链路存在失效状态的网络模型上，并提出了计算该可靠度的基于RVR的蒙特卡洛方法。首先对网络链路的状态进行抽样。在网络所有链路状态确定的前提下计算网络的K—终端剩余连通可靠度，即等价于计算相同拓扑结构，链路完全可靠网络的K—终端剩余连通可靠度，对于后者可采用H.Cancela等提出的基于RVR的蒙特卡洛算法。实践证明该估计方法是无偏的，且与原始的蒙特卡洛方法相比具有较小的方差。     

分子轨道法(PPP-MO)计算吲哚双碳菁类染料分子的电子结构和电子光谱

采用改进的半经验分子轨道法 (PPP MO)计算了 1 0种吲哚双碳菁类染料分子的电子结构和电子光谱 ,计算得到的最大吸收波长与实验值较好的一致 ;计算得到的荧光跃迁能ΔEf1 与荧光最大波数 υf1 存在如下关系 : υf1=3 1 376ΔEf1 1 1 0 2 75 (k·cm- 1 ) ,r=0 981 8;计算得到的激发过程分子平均键级变化Δ p与荧光量子产率f1存在如下关系 :lnf1 =1 4 31 8lnΔ p 7 32 64,r=0 960 6;并讨论了电子结构与光谱性能的关系。     

煤矿井下安全监控分站的设计及其仿真实现

为了设计一种具有低成本、低功耗、易操作、功能强且可靠性高的煤矿井下安全分站,针对煤矿安全生产实际,文章提出了采用MCS-51系列单片机为核心、具有CAN总线通信接口的煤矿井下安全监控分站的设计方案;首先给出煤矿井下安全监控分站的整体构架设计,然后着重阐述模拟量输入信号处理系统的设计过程,最后说明单片机最小系统及其键盘、显示、报警、通信等各个组成部分的设计;为验证设计方案的可行性与有效性,使用Proteus软件对设计内容进行仿真验证,设计的煤矿井下安全监控分站具有瓦斯、温度等模拟量参数超标报警功能和电机开停、风门开闭等开关量指示功能;仿真结果表明:设计的煤矿井下安全监控分站具有一定的实际应用价值.     

View-based model-driven architecture for enhancing maintainability of data access services

In modern service-oriented architectures, database access is done by a special type of services, the so-called data access services (DAS). Though, particularly in data-intensive applications, using and developing DAS are very common today, the link between the DAS and their implementation, e.g. a layer of data access objects (DAOs) encapsulating the database queries, still is not sufficiently elaborated, yet. As a result, as the number of DAS grows, finding the desired DAS for reuse and/or associated documentation can become an impossible task. In this paper we focus on bridging this gap between the DAS and their implementation by presenting a view-based, model-driven data access architecture (VMDA) managing models of the DAS, DAOs and database queries in a queryable manner. Our models support tailored views of different stakeholders and are scalable with all types of DAS implementations. In this paper we show that our view-based and model driven architecture approach can enhance software development productivity and maintainability by improving DAS documentation. Moreover, our VMDA opens a wide range of applications such as evaluating DAS usage for DAS performance optimization. Furthermore, we provide tool support and illustrate the applicability of our VMDA in a large-scale case study. Finally, we quantitatively prove that our approach performs with acceptable response times.     

A pragmatic multi-method investigation of discrepant technological events: Coping,attributions, and ‘accidental’ learning

Discrepant technological events or situations that entail a problem, a misunderstanding or a difficulty with the Information Technology (IT) being employed, are common in the workplace, and can lead to frustration and avoidance behaviors. Little is known, however, about how individuals cope with these events. This paper examines these events by using a multi-method pragmatic approach informed by coping theory. The results of two studies – a critical incident study and an experiment – serve to build and test, respectively, a theoretical model that posits that individuals use a variety of strategies when dealing with these events: they experience negative emotions, make external attributions, and adopt engagement coping strategies directed at solving the event, eventually switching to a disengagement coping strategy when they feel they have no control over the situation. Furthermore, users’ efforts may result in ‘accidental’ learning as they try to overcome the discrepant IT events through engagement coping. The paper ends with a discussion of the results in light of existing literature, future opportunities for research, and implications for practice.     

The Distributed Time-Triggered Simulation Scheme: Core Principles and Supporting Execution Engine

Distributed real-time simulation is a young technology field but its practice is under increasing demands. In recent years the author and his collaborators have been establishing a new approach called the distributed time-triggered simulation (DTS) scheme which is conceptually simple and easy to use but widely applicable. The concept was initiated in the course of developing a new-generation object-oriented real-time programming scheme called the time-triggered message-triggered object (TMO) programming scheme. Some fundamental issues inherent in distributed real-time simulation that were learned during recent experimental studies are discussed along with some approaches for resolving the issues. An execution engine developed to support both the TMOs engaged in control computation and the TMOs engaged in DTS is also discussed along with its possible extensions that will enable significantly larger-scale DTSs.     

Software-Konfigurationsmanagement in großen Softwareprojekten

Zusammenfassung Mit zunehmender Größe der Softwaresysteme verschärfen sich die für die Software-Herstellung typischen Probleme: Beherrschen großer Objektmengen, Erhalten der Systemkonsistenz, Kontrolle der ständigen Änderungseinflüsse und Gewährleisten einer langen Lebensdauer. Die Disziplin Konfigurationsmanagement bildet den methodischen Ansatz, diese Probleme besser zu beherrschen. Software-Konfigurationsmanagement faßt die Herstellung von Softwaresystemen als eine Abfolge von kontrollierten Änderungen an gesicherten Zwischen- und Endergebnissen auf. Dargestellt werden die Objekte und Funktionen des Software-Konfigurationsmanagements sowie die hierfür in großen Software-Projekten benötigten Methoden, Instanzen und Hilfsmittel.     

Information for Authors

正http://www.zju.edu.cn/jzus http://www.springerlink.com Aim The Journals of Zhejiang University-SCIENCE(A/B/C)are edited by the international board of distinguished Chinese and foreign scientists,and are aimed to present the latest developments and achievements in scientific research in China and     

Editorial:Brain-machine interface(BMI) and cyborg intelligence

正Brain-machine interfaces(BMIs)aim at building a direct communication pathway between the brain and an external device,and represent an area of research where significant progress has been made during the past decade.Based on BMIs,mind information can be read out by neural signals to control     

Information for Authors

正http://www.zju.edu.cn/jzus http://www.springerlink.com Aim The Journals of Zhejiang University-SCIENCE(A/B/C)are edited by the international board of distinguished Chinese and foreign scientists,and are aimed to present the latest developments and achievements in scientific research in China and overseas to the world’s scientific circles,especially to stimulate     

SCIENCE CHINA Information Sciences SUBJECT INDEX TO VOLUME 57(2014)

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Information for Authors

正http://www.zju.edu.cn/jzus http://www.springerlink.com Aim The Journals of Zhejiang University-SCIENCE(A/B/C)are edited by the international board of distinguished Chinese and foreign scientists,and are aimed to present the latest developments and achievements in scientific research in China and overseas to the world’s scientific circles,especially to stimulate