微扰论计算Varshni势的能级

用微扰论计算了双原子分子Varshni势的能级,并与光谱学中双原子分子能级的经验公式比较,结果十分吻合．     

Lie代数方法对SO2分子振动激发态的研究

利用Lie代数方法研究了SO2分子的振动激发态能谱,拟合30条光谱能级得到的RMS误差是1．66cm^-1,结果表明,所得到的分子Hamiltonian的代数展开式可以很好地再现实验能级,它预测了SO2分子振动总量子数达10的全部振动能级。     

用无波函数微扰论和Pade近似方法计算双原子分子振动能级

本文不仅利用无波函数微扰论推导出了双原子分子的非谱振动能级的理论公式，而且还利用双变量Ｐａｄｅ近似对ＨＣｌ＾３５分子的振动能级做了具体的数值计算，通过选取适当的势参数，理论计算值和实验结果符合得很好。     

Sn_2分子低电子态的势能曲线与光谱性质

利用内收缩多参考组态相互作用(icMRCI)方法和最大的相对论赝势基组,aug-cc-pV5Z-pp,构建了Sn_2分子11个三重态的势能曲线.得到10个束缚态的光谱常数(Re、ωe、ωexe、ωeye、Be、αe、βe和Te).求解双原子分子核运动的径向Schrdinger方程,获得了10个束缚态的全部振转能级.在J=0无转动时,针对每一振动态,计算了每个振动态的振动能级、惯性转动常数和离心畸变常数等分子常数.首次报导了在10000~24 000cm-1范围内Sn_2分子的8个可观测束缚态的势能曲线和光谱性质.     

锂分子低电子态振动能级和波函数的计算

以Morse势为模型势，在分立位置表象(DPR)中计算了Li2分子的态和态振动能级和波函数至量子数很高的振动态．结果表明，DPR方法是求解双原子分子体系能量算符本征值方程的一种简单而有效的方法．     

质量加权坐标系下水分子2种特殊振动模式的DVR计算

在质量加权坐标系下用离散变量表示(DVR)方案研究了H2O基电子态2种特殊振动模式的振动光谱.计算中应用多项式函数拟合从头算结果得到的内坐标系下的基态解析势能面,经坐标变换得到质量加权坐标系下的相应势能面.分子的哈密顿形式在质量加权坐标下给出.用H2O振动能级的计算验证算法的可行性,从而为二维多光子电离光电子能谱的模拟奠定理论基础.     

FGH应用于具有Murrel-Sorbie势的双原子分子振动能的计算

描述了用于求解薛定谔方程本征值和本征函数的一种极其简洁的数值变分方法.在此基础上,以Murrel-Sorbie势为模型势,用FGH法计算了HF分子在基态的振动能级和波函数.计算结果与实验观测值的比较表明,FGH法是求解双原子分子体系能量算符本征值方程的一种简单有效的方法.     

具有D_(3d)对称性构型的B_2H_6分子的Jahn-Teller效应与各向异性分析

依据Jahn-Teller(简写为J-T)效应理论与量子理论,利用群论和对称性分析的方法探讨具有D3 d对称性构型的B2H6分子的J-T效应及其相关问题。构建B2H6分子Eeg系统的电声耦合哈密顿量,利用么正平移变换将系统的哈密顿量分解为两部分,一部分是没有声子激发的哈密顿量,另一部分是有声子激发的哈密顿量。由此计算出Eeg系统的基态与激发态及其能量.结果表明:由于电声耦合作用的缘故,系统发生了J-T畸变,畸变导致在系统的势能面上形成了4个对称性为C2h的势阱.无论系统处在哪一个势阱中,系统原初二重简并的能级都将发生分裂,因此能级的简并性完全被消除.J-T畸变还导致B2H6分子从D3 d对称性降低到C2h对称性,同时B2H6分子的振动频率发生分解,而频率的分解致使B2H6分子的各向同性遭到破坏而呈现出各向异性.     

SO_2分子的532nm双光子激发及退激发过程

以纳秒Nd:YAG脉冲激光器的2倍频输出532nm激光作为激发源,采用双光子激发激光诱导色散荧光光谱方法对SO2分子第一激发带粒子的荧光辐射与碰撞弛豫相结合的复杂退激发过程进行了实验研究.结果表明,以215,337nm处荧光包络分别归属于C1B2,B1B1基振动能级到基电子态X1 A1不同振动能级的荧光跃迁,而425nm处荧光包络包既包含有a3B1基振动能级向基电子态X1 A1的荧光跃迁,同时还包含有C1B2基振动能级向A1 A2的荧光跃迁;由规则序列的实验数据可以计算出SO2分子相应电子态的对称振动和弯曲振动模式的基振动角频率及非谐性常数.所得结果对大气污染物SO2的探测及分子物理学研究具有重要意义.     

CO分子第一、二泛频吸收及灵敏波长计算

采用微扰理论对CO分子振动薛定谔方程进行了理论求解,得到了非谐振子势下的振动波函数及对应的能级能量.由此计算了CO分子基频吸收与第一、第二泛频吸收的相对强度比,以及各吸收带的灵敏吸收波长位置.计算结果与他人的实验结果符合得很好,检验了理论处理的正确性,也为CO气体的泛频吸收检测提供了理论依据.     

Characterization of Ordovician carbonate reservoirs, southeastern Saskatchewan, Canada

The discovery of the prolific Ordovician Red River reservoirs in 1995 in southeastern Saskatchewan was the catalyst for extensive exploration activity which resulted in the discovery of more than 15 new Red River pools. The best yields of Red River production to date have been from dolomite reservoirs. Understanding the processes of dolomitization is, therefore, crucial for the prediction of the connectivity, spatial distribution and heterogeneity of dolomite reservoirs.The Red River reservoirs in the Midale area consist of 3～4 thin dolomitized zones, with a total thickness of about 20 m, which occur at the top of the Yeoman Formation. Two types of replacement dolomite were recognized in the Red River reservoir: dolomitized burrow infills and dolomitized host matrix. The spatial distribution of dolomite suggests that burrowing organisms played an important role in facilitating the fluid flow in the backfilled sediments. This resulted in penecontemporaneous dolomitization of burrow infills by normal seawater. The dolomite in the host matrix is interpreted as having occurred at shallow burial by evaporitic seawater during precipitation of Lake Almar anhydrite that immediately overlies the Yeoman Formation. However, the low δ18O values of dolomited burrow infills (-5.9‰～ -7.8‰, PDB) and matrix dolomites (-6.6‰～ -8.1‰, avg. -7.4‰ PDB) compared to the estimated values for the late Ordovician marine dolomite could be attributed to modification and alteration of dolomite at higher temperatures during deeper burial, which could also be responsible for its 87Sr/86Sr ratios (0.7084～0.7088) that are higher than suggested for the late Ordovician seawaters (0.7078～0.7080). The trace amounts of saddle dolomite cement in the Red River carbonates are probably related to "cannibalization" of earlier replacement dolomite during the chemical compaction.     

A computer generator for randomly layered structures

AcomputergeneratorforrandomlylayeredstructuresYUJia shun1,2,HEZhen hua2(1.TheInstituteofGeologicalandNuclearSciences,NewZealand;2.StateKeyLaboratoryofOilandGasReservoirGeologyandExploitation,ChengduUniversityofTechnology,China)Abstract:Analgorithmisintrod…     

海南岛地体及其毗邻陆缘晚中生代—新生代古地磁研究和构造演化

本文叙述了对海南岛及其毗邻大陆边缘白垩纪到第四纪地层岩石进行古地磁研究的全部工作过程。通过分析岩石中剩余磁矢量的磁偏角及磁倾角的变化,提出海南岛白垩纪以来经历的构造演化模式如下:早期伴随顺时针旋转而向南迁移,后期伴随逆时针转动并向北运移。联系该地区及邻区的地质、地球物理资料,对海南岛上述的构造地体运动提出以下认识:北部湾内早期有一拉张作用,主要是该作用使湾内地壳显著伸长减薄,形成北部湾盆地。从而导致了海南岛的早期构造运动,而海南岛后期的构造运动则主要是受南海海底扩张的影响。海南地体运动规律的阐明对于了解北部湾油气盆地的形成演化有重要的理论和实际意义。     

Exciton Seebeck in Molecular Systems

Various applications relevant to the exciton dynamics,such as the organic solar cell,the large-area organic light-emitting diodes and the thermoelectricity,are operating under temperature gradient.The potential abnormal behavior of the exicton dynamics driven by the temperature difference may affect the efficiency and performance of the corresponding devices.In the above situations,the exciton dynamics under temperature difference is mixed with     

Achieving Unusual States of Matter Under High Pressure

The elongation method,originally proposed by Imamura was further developed for many years in our group.As a method towards O(N)with high efficiency and high accuracy for any dimensional systems.This treatment designed for one-dimensional(ID)polymers is now available for three-dimensional(3D)systems,but geometry optimization is now possible only for 1D-systems.As an approach toward post-Hartree-Fock,it was also extended to     

《Chinese Science Bulletin》SUBJECT INDEX TO VOLUME 59(2014)

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An on-line scaling method for improving scalability of a database cluster

The explosive growth of the Internet and database applications has driven database to be more scalable and available, and able to support on-line scaling without interrupting service. To support more client's queries without downtime and degrading the response time, more nodes have to be scaled up while the database is running. This paper presents the overview of scalable and available database that satisfies the above characteristics. And we propose a novel on-line scaling method. Our method improves the existing on-line scaling method for fast response time and higher throughputs. Our proposed method reduces unnecessary network use, i.e. , we decrease the number of data copy by reusing the backup data. Also, our on-line scaling operation can be processed parallel by selecting adequate nodes as new node. Our performance study shows that our method results in significant reduction in data copy time.     

An improved R-tree based on childnode''s probability

R-Tree is a good structure for spatial searching. But in this indexing structure,either the sequence of nodes in the same level or sequence of traveling these nodes when queries are made is random. Since the possibility that the object appears in different MBR which have the same parents node is different, if we make the subnode who has the most possibility be traveled first, the time cost will be decreased in most of the cases. In some case, the possibility of a point belong to a rectangle will shows direct proportion with the size of the rectangle. But this conclusion is based on an assumption that the objects are symmetrically distributing in the area and this assumption is not always coming into existence. Now we found a more direct parameter to scale the possibility and made a little change on the structure of R-tree, to increase the possibility of founding the satisfying answer in the front sub trees. We names this structure probability based arranged R-tree (PBAR-tree).     

Integrating GIS Web services based on mediating architecture

The geographic information service is enabled by the advancements in general Web service technology and the focused efforts of the OGC in defining XML-based Web GIS service. Based on these models, this paper addresses the issue of services chaining,the process of combining or pipelining results from several interoperable GIS Web Services to create a customized solution. This paper presents a mediated chaining architecture in which a specific service takes responsibility for performing the process that describes a service chain. We designed the Spatial Information Process Language (SIPL) for dynamic modeling and describing the service chain, also a prototype of the Spatial Information Process Execution Engine (SIPEE) is implemented for executing processes written in SIPL. Discussion of measures to improve the functionality and performance of such system will be included.     

Tracking data management using topology of moving object database system for moving object constrained trajectory in LBS application

Advances in wireless technologies and positioning technologies and spread of wireless devices, an interest in LBS (Location Based Service) is arising. To provide location based service, tracking data should have been stored in moving object database management system (called MODBMS) with proper policies and managed efficiently. So the methods which acquire the location information at regular time intervals then, store and manage have been studied. In this paper, we suggest tracking data management techniques using topology that is corresponding to the moving path of moving object. In our techniques, we update the MODBMS when moving object arrived at a street intersection or a curved road which is represented as the node in topology and predict the location at past and future with attribute of topology and linear function. In this technique, location data that are corresponding to the node in topology are stored, thus reduce the number of update and amount of data. Also in case predicting the location,because topology are used as well as existing location information, accuracy for prediction is increased than applying linear function or spline function.