CX_2(NO_2)_2(X=H,F,C1)分子旋转势和构型稳定性的ab initio研究

本文用ab initio计算方法,采用STO-3G基组,对二硝基卤代甲烷CH_2(NO_2)_3(1),CF_2(NO_2)_2(2);CCl_2(NO_2)_2(3)等分子作了单点计算,研究其旋转势能.全构型优化研究了五个具有对称性构型的结构和稳定性,并作了理论分析和探讨.     

On Rockafellar’s theorem using proximal point algorithm involving -maximal monotonicity framework

On the basis of the general framework of H-maximal monotonicity (also referred to as H-monotonicity in the literature), a generalization to Rockafellar’s theorem in the context of solving a general inclusion problem involving a set-valued maximal monotone operator using the proximal point algorithm in a Hilbert space setting is explored. As a matter of fact, this class of inclusion problems reduces to a class of variational inequalities as well as to a class of complementarity problems. This proximal point algorithm turns out to be of interest in the sense that it plays a significant role in certain computational methods of multipliers in nonlinear programming. The notion of H-maximal monotonicity generalizes the general theory of set-valued maximal monotone mappings to a new level. Furthermore, some results on general firm nonexpansiveness and resolvent mapping corresponding to H-monotonicity are also given.     

Robust pole placement controller design in LMI region for uncertain and disturbed switched systems

This paper concerns the state feedback control for continuous-time, disturbed and uncertain linear switched systems with arbitrary switching rules. The main result of this work consists in getting a LMI (Linear Matrix Inequalities) condition guaranteeing a robust pole placement according to some desired specifications. Then, external disturbance attenuation with a fixed rate according to the H_∞ criterion is ensured. This is obtained thanks to the existence of a common quadratic Lyapunov function for all sub-systems. Finally, an academic example illustrates the efficiency of the developed approach.     

CX2(X=F, Cl, Br)与CH3CHO中C－C键插入和环加成的理论模拟

采用密度泛函[DFT]和自然键轨道理论[NBO]及高级电子耦合簇[CCSD(T)]和电子密度拓扑分析[AIM]方法, 研究了单重态二卤卡宾CX2(X=F, Cl, Br)与乙醛CH3CHO 中C—C键的插入反应及其环加成的反应机理. 在B3LYP/6-31G(d)水平上优化了各驻点构型, 用频率分析和内禀反应坐标法(IRC)对过渡态进行了验证, 计算了各物种的CCSD(T)/6-31G(d, p)单点能量. 用经Wigner校正的Eyring过渡态理论分别计算了1大气压下主反应通道的热力学与动力学性质, 并对反应通道中构型进行了自然键轨道及电子密度拓扑分析. 结果表明, CF2与CH3CHO反应的主产物是P2F[CH3CF2CHO: 插入CH3CHO中C-C键, 反应I(2)], 而CCl2及CBr2与CH3CHO反应的主产物是P1Cl[Cl2COCHCH3: 成环反应II(1)]及P1Br[Br2COCHCH3: 成环反应III(1)], 1大气压下, 反应I(2)和II(1)及III(1)进行的适宜温度范围分别为400~1300K和400~1000K.     

The Cuntz semigroup and comparison of open projections

We show that a number of naturally occurring comparison relations on positive elements in a C^?-algebra are equivalent to natural comparison properties of their corresponding open projections in the bidual of the C^?-algebra. In particular we show that Cuntz comparison of positive elements corresponds to a comparison relation on open projections, that we call Cuntz comparison, and which is defined in terms of—and is weaker than—a comparison notion defined by Peligrad and Zsidó. The latter corresponds to a well-known comparison relation on positive elements defined by Blackadar. We show that Murray-von Neumann comparison of open projections corresponds to tracial comparison of the corresponding positive elements of the C^?-algebra. We use these findings to give a new picture of the Cuntz semigroup.     

HNCO与CX（X=F，Cl，Br）自由基反应机理的密度泛函理论研究

用量子化学密度泛函理论的B3LYP方法,在6-31+G~*水平上按BERNY能量梯度解 析全参数优化了HNCO与CX（X=F,Cl,Br）反应势能面上各驻点的几何构型,通过 振动频率分析确认了中间体和过渡态,内禀反应坐标（IRC）对反应物、中间体、 过渡态和产物的相关性予以证实,对各驻点进行了零点能校正（ZPE）在此基础上 计算了反应能垒。研究结果表明,与HNCO和其它小分子自由基反应不同,HNCO与 CX自由基反应首先发生分子间H原子迁移,随后N与CX的C（1）原子相互靠近成键并 生成较稳定的中间体,再发生N-C（2）键的断裂,完成N向C（1）上的迁移并进一 步解离为产物。反应按反应物→TS1→IM→TS2→产物通道进行。反应为放热反应。     

Strong convergence theorems by hybrid method for asymptotically -strict pseudo-contractive mapping in Hilbert space

In this paper, we introduce the hybrid method of modified Mann’s iteration for an asymptotically k-strict pseudo-contractive mapping. Then we prove that such a sequence converges strongly to P_F(T)x₀. This main theorem improves the result of Issara Inchan [I. Inchan, Strong convergence theorems of modified Mann iteration methods for asymptotically nonexpansive mappings in Hilbert spaces, Int. J. Math. Anal. 2 (23) (2008) 1135–1145] and concerns the result of Takahashi et al. [W. Takahashi, Y. Takeuchi, R. Kubota, Strong convergence theorems by hybrid methods for families of nonexpansive mappings in Hilbert space, J. Math. Anal. Appl. 341 (2008) 276–286], and many others.     

A hybrid approximation method for equilibrium and fixed point problems for a family of infinitely nonexpansive mappings and a monotone mapping

In this paper, we introduce a new iterative scheme for finding a common element of the set of fixed points of a family of infinitely nonexpansive mappings, the set of solutions of an equilibrium problem and the set of solutions of the variational inequality for α-inverse-strongly monotone mapping in the framework of a Hilbert space. Under suitable conditions, some strong convergence theorems for approximating a common element of the above three sets are obtained. Additionally, we utilize our results to study the optimization problem and find a zero of a maximal monotone operator and a strictly pseudocontractive mapping in a real Hilbert space. Our results improve and extend the results announced by many others.     

Atmospheric pressure photoionization for coupling liquid-chromatography to mass spectrometry: A review

This review presents the state-of-the-art techniques that couple liquid chromatography (LC) and mass spectrometry (MS) via atmospheric pressure photoionization (APPI). The different ionization mechanisms are discussed as well as the influence of the mobile phase composition, the nature of the dopant, etc. A comparison with other ionization sources, such as electrospray ionization (ESI) and atmospheric pressure chemical ionization (APCI), is reported, and the combination of APPI with these sources is also discussed. Several applications, covering the time period of 2005-2008, for the analysis of drugs, lipids, natural compounds, pesticides, synthetic organics, petroleum derivatives, and other substances are presented.