烷基硫酸盐表面张力的量子化学研究

用AMl量子化学计算法优化了十三烷基硫酸根阴离子和——CH3在不同取代位的十二烷基硫酸根阴离子的几何构型，得到最优构型时最高占据分子轨道能级EHOMO、最低空轨道能级ELUMO、电子能量Eele和偶极矩μ等数据．将这些电子结构数据分别与表面张力相拟合，得到很好的相关性。文中讨论了——CH3在不同位置取代对表面张力的影响。     

解奇异非光滑方程组的牛顿法和不精确牛顿法

本文主要解决奇异非光滑方程组的解法。应用一种新的次微分的外逆，我们提出了牛顿法和不精确牛顿法，它们的收敛性同时也得到了证明。这种方法能更容易在一引起实际应用中实现。这种方法可以看作是已存在的解非光滑方程组的方法的延伸。     

Chemical bonding in isolated molecules and crystals of zwitterionic pentacoordinate silicon chelates

The electronic structures of a number of zwitterionic pentacoordinate silicon chelates were investigated using the results of X-ray diffraction studies and quantum-chemical calculatoins by the MPW1PW91/6-311G(d) method. The topological analysis of the electron density distribution function and the study in the framework of the natural bond orbital partitioning scheme showed that the character of chemical bonding in the axial fragments of the molecules under consideration changes from dative to three-center, four-electron as the silicon atom assumes a trigonal-bipyramidal coordination.     

粒子-转子模型和推转壳模型中的能谱统计分析

用粒子–转子模型和推转壳模型研究了6个粒子分别填充在单j壳和双j壳上的混沌行为.分析了单j壳和双j壳情况下能谱的最近邻能级间距分布和谱刚度随自旋及推转频率的变化,结果表明,当组态空间大小不变时,系统在双j壳(g_7/2+d_5/2)情况下比在单j壳(i_13/2)情况下更规则,而当组态空间从单j壳(i_13/2)扩大到双j壳(i_13/2+g_9/2)时,系统的混沌程度变化不大.同时比较了将6个粒子的两体相互作用分别取为δ力和对力时的系统的混沌行为     

Modified Three-Dimensional Formulations of Bending Problems of Homogeneous Plates and Beams under Complex Fixing Conditions

Modified three-dimensional formulations of bending problems of homogeneous elastic plates and beams are considered. Modification of the known three-dimensional formulations reduces to using additional constraints imposed on displacement functions. An advantage of the formulations proposed is that complex fixing conditions of plates and beams can be taken into account.     

The Action Functional for Moyal Planes

Modulo some natural generalizations to noncompact spaces, we show in this Letter that Moyal planes are nonunital spectral triples in the sense of Connes. The action functional of these triples is computed, and we obtain the expected result, i.e. the noncommutative Yang–Mills action associated with the Moyal product. In particular, we show that Moyal gauge theory naturally fits into the rigorous framework of noncommutative geometry.     

Generalized Complex Spectral Decomposition for a Quantum Decay Process

By extending the notion of mixed states to functionals acting on the space of observables with diagonal singularity we obtain a well-defined complex spectral decomposition of the time evolution for a quantum decaying system. In this formalism, generalized Gamow states are obtained with well-defined physical properties.     

Skew-Hermitian Triangular Splitting Iteration Methods for Non-Hermitian Positive Definite Linear Systems of Strong Skew-Hermitian Parts

By further generalizing the skew-symmetric triangular splitting iteration method studied by Krukier, Chikina and Belokon (Applied Numerical Mathematics, 41 (2002), pp. 89–105), in this paper, we present a new iteration scheme, called the modified skew-Hermitian triangular splitting iteration method, for solving the strongly non-Hermitian systems of linear equations with positive definite coefficient matrices. We discuss the convergence property and the optimal parameters of this new method in depth. Moreover, when it is applied to precondition the Krylov subspace methods like GMRES, the preconditioning property of the modified skew-Hermitian triangular splitting iteration is analyzed in detail. Numerical results show that, as both solver and preconditioner, the modified skew-Hermitian triangular splitting iteration method is very effective for solving large sparse positive definite systems of linear equations of strong skew-Hermitian parts.     

The semi‐iterative method applied to the hyper‐power iteration

The semi‐iterative method (SIM) is applied to the hyper‐power (HP) iteration, and necessary and sufficient conditions are given for the convergence of the semi‐iterative–hyper‐power (SIM–HP) iteration. The root convergence rate is computed for both the HP and SIM–HP methods, and the quotient convergence rate is given for the HP iteration. Copyright © 2005 John Wiley & Sons, Ltd.     

Simulation of viscous water column collapse using adapting hierarchical grids

An adaptive hierarchical grid‐based method for predicting complex free surface flows is used to simulate collapse of a water column. Adapting quadtree grids are combined with a high‐resolution interface‐capturing approach and pressure‐based coupling of the Navier–Stokes equations. The Navier–Stokes flow solution scheme is verified for simulation of flow in a lid‐driven cavity at Re=1000. Two approaches to the coupling of the Navier–Stokes equations are investigated as are alternative face velocity and hanging node interpolations. Collapse of a water column as well as collapse of a water column and its subsequent interaction with an obstacle are simulated. The calculations are made on uniform and adapting quadtree grids, and the accuracy of the quadtree calculations is shown to be the same as those made on the equivalent uniform grids. Results are in excellent agreement with experimental and other numerical data. A sharp interface is maintained at the free surface. The new adapting quadtree‐based method achieves a considerable saving in the size of the computational grid and CPU time in comparison with calculations made on equivalent uniform grids. Copyright © 2005 John Wiley & Sons, Ltd.