Theoretical investigations of spin-orbit coupling and intersystem crossing in reaction carbon dioxide activated by [Re(CO)2]+

In order to further explore the detailed reaction mechanism of carbon dioxide activated by [Re(CO)₂]⁺ complex, CCSD(T) methods was performed to determine related potential energy surface (PES). Crossing point is determined by using a partially optimized method. The result shows that larger spin-orbital coupling (155.37 cm⁻¹) and intersystem crossing probabilities in spin-forbidden region causes the electron to spin flip at the minimum energy crossing point and access to the lower singlet PES. Nonadiabatic rate constant k is estimated to be quite rapid, so transition state (¹TS1) is rate-controlled steps. In addition, the electronic structure of oxygen-atom transfer process is further analyzed by localized molecular orbital and Mayer bond order. The analysis finds that the form of main bonding orbital is the electron contribution from the p(O) in CO₂ to the empty d(Re) orbital.     

A note on spectrum distribution of constraint preconditioned generalized saddle point matrices

In this note, results concerning the eigenvalue distribution and form of the eigenvectors of the constraint preconditioned generalized saddle point matrix and its minimal polynomial are given. These results extend previous ones that appeared in the literature. Copyright © 2009 John Wiley & Sons, Ltd.     

LOCAL BENDING OF THIN FILM ON VISCOUS LAYER

Effects of deposition layer position film are systematically investigated. Because the and number/density on local bending of a thin deposition layer interacts with the thin film at the interface and there is an offset between the thin film neutral surface and the interface, the deposition layer generates not only axial stress but also bending moment. The bending moment induces an instant out-of-plane deflection of the thin film, which may or may not cause the socalled local bending. The deposition layer is modeled as a local stressor, whose location and density are demonstrated to be vital to the occurrence of local bending. The thin film rests on a viscous layer, which is governed by the Navier-Stokes equation and behaves like an elastic foundation to exert transverse forces on the thin film. The unknown feature of the axial constraint force makes the governing equation highly nonlinear even for the small deflection chse. The constraint force and film transverse deflection are solved iteratively through the governing equation and the displacement constraint equation of immovable edges. This research shows that in some special cases, the deposition density increase does not necessarily reduce the local bending. By comparing the thin film deflections of different deposition numbers and positions, we also present the guideline of strengthening or suppressing the local bending.     

A Polynomial Time Approximation Scheme for the Grade of Service Steiner Minimum Tree Problem

In this paper, we present the design of a Polynomial Time Approximation Scheme (PTAS) for the Grade of Service Steiner Minimum Tree (GOSST) problem, which is known to be NP-Complete. Previous research has focused on geometric analyses and different approximation algorithms have been designed. We propose a PTAS that provides a polynomial time, near-optimal solution with performance ratio 1+. The GOSST problem has some important applications. In network design, a fundamental issue for the physical construction of a network structure is the interconnection of many communication sites with the best choice of the connecting lines and the best allocation of the transmission capacities over these lines. Good solutions should provide paths with enough communication capacities between any two sites, with the least network construction costs. Also, the GOSST problem has applications in transportation, for road constructions and some potential uses in CAD in terms of interconnecting the elements on a plane to provide enough flux between any two elements.     

A trust-region and affine scaling algorithm for linearly constrained optimization

A new trust-region and affine scaling algorithm for linearly constrained optimization is presented in this paper. Under no nondegenerate assumption, we prove that any limit point of the sequence generated by the new algorithm satisfies the first order necessary condition and there exists at least one limit point of the sequence which satisfies the second order necessary condition. Some preliminary numerical experiments are reported. The work was done while visiting Institute of Applied Mathematics, AMSS, CAS.     

第Ⅱ种强度不等的两态叠加多模叠加态光场的等阶N次方H压缩——2腔模总数与压缩阶数两者之积取奇数的情形

构造了由多模复共轭相干态的相反态|{-Z_j^(a)*}〉q和多模虚共轭相干态的相反态|{-Z_j^(b)*}〉q的线性叠加所组成的第Ⅱ种强度不等的非对称两态叠加多模叠加态光场|Ψ(ab)Ⅱ〉q.利用多模压缩态理论,研究了态|Ψ(ab)Ⅱ〉q的等阶N次方H压缩特性.结果发现,在腔模总数与压缩阶数这两者之积取奇数,则当各对应模的初始相位、各对应模的初始相位差,态间的初始相位差、以及光子干涉项的幅度之和等分别满足一定的量子化条件时,态|Ψ(ab)Ⅱ〉q的第一及第二正交分量可分别呈现出周期性变化的等阶N次方H压缩效应.这与现有报道的结果截然不同.     

统计递归集的Hausdorff测度的上、下界

给出了由随机压缩算子生成的统计递归集的Ｈａｕｓｄｏｒｆ测度上、下界的估计．也就是说,在一些条件下,找出了Ｋ（ω）∩∞ｎ＝１∪ｉ∈Ｎｎ（ω）ｆ（ω）ｎ,ｉ（Ｅ）的α－维Ｈａｕｓｄｏｒｆ测度的上、下界,其中｛ｆｎ,ｉ,１≤ｉ,ｎ＜∞｝是一族随机压缩算子,｛Ｎｎ（ω）,ｎ≥１｝是一族可数的随机指标集．     

Soft Constraint Logic Programming and Generalized Shortest Path Problems

In this paper we study the relationship between Constraint Programming (CP) and Shortest Path (SP) problems. In particular, we show that classical, multicriteria, partially ordered, and modality-based SP problems can be naturally modeled and solved within the Soft Constraint Logic Programming (SCLP) framework, where logic programming is coupled with soft constraints. In this way we provide this large class of SP problems with a high-level and declarative linguistic support whose semantics takes care of both finding the cost of the shortest path(s) and also of actually finding the path(s). On the other hand, some efficient algorithms for certain classes of SP problems can be exploited to provide some classes of SCLP programs with an efficient way to compute their semantics.     

A fluctuation theory for Markov chains

A fluctuation theory for Markov chains on an ordered countable state space is developed, using ladder processes. These are shown to be Markov renewal processes. Results are given for the joint distribution of the extremum (maximum or minimum) and the first time the extremum is achieved. Also a new classification of the states of a Markov chain is suggested. Two examples are given.     

Spanning network games

We study fundamental properties of monotone network enterprises which contain public vertices and have positive and negative costs on edges and vertices. Among the properties studied are the nonemptiness of the core, characterization of nonredundant core constraints, ease of computation of the core and the nucleolus, and cases of decomposition of the core and the nucleolus. Received December 1994/Final version March 1998