自由基NH_2配分函数的计算

在低温20 K到高温6 000 K温度范围内,计算了非对称陀螺自由基分子1H14N1H基态～X2B1的总配分函数,其中,转动配分函数采用WATSON的刚性转子模型,振动配分函数采用谐振子近似.把20～6 000 K的温度范围划分为5个区间段,计算的总配分函数在这5个温度区间分别被拟合到一个温度T的四阶多项式,从而在每个区间均得到5个拟合系数.由这些拟合系数就可以快速、准确地获得该分子在所研究温度范围内任意温度的总的配分函数.     

CH2A～1A1分子高温下配分函数的计算方法

在20-6000K温度范围内,计算了CH2的总配分函数.其中,转动配分函数考虑了离心扭曲修正, 在配分函数的计算过程中发现,CH2A～1A1分子的离心效应对于总的配分函数值在较高温度下的影响是显著的.振动配分函数采用谐振子近似.20-6000 K的温度范围被划分为五区间段,计算的总的配分函数在这五个温度区间分别被拟合到一个温度T的四阶多项式,从而在每个区间均得到五个拟合系数.由这些拟合系数就可以快速、准确的获得分子在所研究温度范围内任意温度的总的配分函数.     

CH2α^-1A1分子高温下配分函数的计算方法

在20-6000K温度范围内,计算了CH2的总配分函数．其中,转动配分函数考虑了离心扭曲修正,在配分函数的计算过程中发现,CH2α^-1A1分子的离心效应对于总的配分函数值在较高温度下的影响是显著的．振动配分函数采用谐振子近似．20-6000K的温度范围被划分为五区间段．计算的总的配分函数在这五个温度区间分别被拟合到一个温度T的四阶多项式,从而在每个区间均得到五个拟合系数．由这些拟合系数就可以快速、准确的获得分子在所研究温度范围内任意温度的总的配分函数．     

自由基AlH2分子配分函数的研究

利用Gaussian03程序包,在B3P86/cc-PV5Z水平上对自由基AlH2分子基态X2A1几何结构进行优化计算,得到其平衡几何结构、谐振频率和转动常数等性质参数;采用乘积近似法构建合理配分函数模型,计算了自由基AlH2分子基态X2A1从低温20 K到高温6000 K温度范围内的总配分函数,把20～6000 K的温度范围划分为五个区间段,然后用一个温度T的四阶多项式对在这五个温度区间段的总配分函数进行拟合,从而在每个区间均得到五个拟合系数.由这些拟合系数就可以快速、准确地获得该分子在所研究温度范围内任意温度的总的配分函数.     

关于在20~6000K温度范围内氰化氢配分函数的研究(英文)

作者在20~6000 K温度范围内,将其划分为5个小区间,计算了H12C14N及其同位素H12C15N和H13C14N的总的配分函数.作者将计算的配分函数分别在这5个小区间被拟合到含温度T的四阶多项式内,并在每个区间均得到5个拟合系数.通过这些拟合系数可以快速、准确地获得分子在所研究温度范围内任意温度下的总的配分函数.     

自由基AlH_2分子配分函数的研究

利用Gaussian03程序包,在B3P86/cc-PV5Z水平上对自由基AlH2分子基态X2A1几何结构进行优化计算,得到其平衡几何结构、谐振频率和转动常数等性质参数;采用乘积近似法构建合理配分函数模型,计算了自由基AlH2分子基态X2A1从低温20K到高温6000K温度范围内的总配分函数,把20～6000K的温度范围划分为五个区间段,然后用一个温度T的四阶多项式对在这五个温度区间段的总配分函数进行拟合,从而在每个区间均得到五个拟合系数。由这些拟合系数就可以快速、准确地获得该分子在所研究温度范围内任意温度的总的配分函数。     

PuH_2气态分子配分函数的理论研究

采用乘积近似法构建PuH2气态分子配分函数的合理模型,其中,转动配分函数采用考虑了离心畸变的WATSON刚性转子模型,振动配分函数采用谐振子近似。研究在20～6000K温区内的分子总配分函数,把整个温区划分为五个温度区间,再用一个温度T的五阶多项式,分别对划分的温度区间内的总配分函数进行多项式拟合,分别得出每个区间的六个拟合系数。通过这些拟合系数,便可快捷、准确地获得该气态分子在所研究温区内任意温度的总配分函数。     

常温下空气配分函数的计算

给出常温范围内空气的配分函数及其计算方法.考虑到常温范围内空气主要成分为氧气和氮气,从两种气体的平动配分函数及其内部配分函数出发,将氧气和氮气的内部总配分函数拟合成一个关于温度T的四阶多项式,并求出5个系数,根据5个系数可准确求出氧氮分子在常温范围内任意温度时刻下的内部总配分函数.最后通过混合理想气体体系配分函数表达式获得理想空气的配分函数.     

二氧化碳同位素高温转动配分函数研究

在5K～6000K温度范围内,分别采用了直和法和McDowell的解析式法计算了12C16O2,16O13C17O,17O13C17O,17O13C18O四种二氧化碳的同位素的转动配分函数,通过对两种方法所得的数据结果进行分析,在5K～3000K温度范围,两者结果符合得很好,而在3000K～6000K温度范围内,对我们讨论的分子来说,对转动配分函数的计算采用解析式法更为适用。     

14N216O 2000-0000跃迁带高温线强度的理论计算

利用计算所得配分函数和文献中实验振动跃迁矩平方及Herman—Wallis因子系数,计算了氧化亚氮2000-0000跃迁带在常温和高温下的线强度。结果显示,在常温下,计算所得线强度与实验值和HITRAN数据库的值吻合很好;当温度高达3000K时,计算所得线强度与HITRAN数据库提供的结果仍符合较好。表明高温下的分子配分函数和线强度计算是可靠的,从而进一步报道了氧化亚氮2000-0000跃迁带在更高温度4000K和5000K的线强度及模拟光谱。     

An Index mechanism for multi-scale view in spatial databases

There are numerous geometric objects stored in the spatial databases. An importance function in a spatial database is that users can browse the geometric objects as a map efficiently. Thus the spatial database should display the geometric objects users concern about swiftly onto the display window. This process includes two operations:retrieve data from database and then draw them onto screen. Accordingly, to improve the efficiency, we should try to reduce time of both retrieving object and displaying them. The former can be achieved with the aid of spatial index such as R-tree, the latter require to simplify the objects. Simplification means that objects are shown with sufficient but not with unnecessary detail which depend on the scale of browse. So the major problem is how to retrieve data at different detail level efficiently. This paper introduces the implementation of a multi-scale index in the spatial database SISP (Spatial Information Shared Platform) which is generalized from R-tree. The difference between the generalization and the R-tree lies on two facets: One is that every node and geometric object in the generalization is assigned with a importance value which denote the importance of them, and every vertex in the objects are assigned with a importance value,too. The importance value can be use to decide which data should be retrieve from disk in a query. The other difference is that geometric objects in the generalization are divided into one or more sub-blocks, and vertexes are total ordered by their importance value. With the help of the generalized R-tree, one can easily retrieve data at different detail levels.Some experiments are performed on real-life data to evaluate the performance of solutions that separately use normal spatial index and multi-scale spatial index. The results show that the solution using multi-scale index in SISP is satisfying.     

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…     

Perspherical Approaches for Electrons in Atoms and Charged Excitons in Quantum Wells

Instead of following Fock’s expansion,we solve the Schrodinger equation for some quantum mechanical manybody systems such as electrons in atoms and charged excitons in quantum wells in a similar way in hyperspherical coordinates by expanding the wave functions into orthonormal complete basis sets of the hyperspherical hannonics(HHs)of hyperangles and generalized Laguerre polynomials(GLPs)of the hyperradius.This leads the equation to     

Advances in broadband wireless communications under high-mobility scenarios

Future mobile communication systems aim at providing very high data transmission rates, even in high-mobility scenarios such as high-speed wheel-track trains, maglev trains, highway vehicles, airplanes, guided missiles or spacecraft. A particularly important commercial application is the strong and increasing worldwide demand for high- speed broadband wireless communications （up to 574.8 km/ h test speeds or 380 km/h commercial speeds） in railways, providing data, voice and video services for applications such as onboard entertainment services to passengers, train control, train dispatch, train sensor status handling and sur- veillance. In such high-mobility scenarios, there are a number of communication challenges, including fast hand- over, location updating, high-speed channel modeling, estimation and equalization, anti-Doppler spreading tech- niques, fast power control, and dedicated network architec- ture. Because signal transmission in very high-speed scenarios will inevitably experience serious deterioration, it is imperative to develop key broadband mobile communi- cation techniques for such high-speed vehicles.     

Wuhan University Journal of Natural Sciences TOTAL CONTENTS

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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。     

Scale-based spatial data model for GIS

Being the primary media of geographical information and the elementary objects manipulated, almost all of maps adopt the layer-based model to represent geographic information in the existent GIS. However, it is difficult to extend the map represented in layer-based model. Furthermore, in Web-Based GIS, It is slow to transmit the spatial data for map viewing. In this paper, for solving the questions above, we have proposed a new method for representing the spatial data. That is scale-based model. In this model we represent maps in three levels: scale-view, block, and spatial object, and organize the maps in a set of map layers, named Scale-View, which associates some given scales.Lastly, a prototype Web-Based GIS using the proposed spatial data representation is described briefly.     

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