Basis set limit binding energies of hydrogen bonded clusters

The utility of the recently developed extrapolation method to estimate the binding energies of weakly bound clusters at the basis set limit exploiting the similar basis set convergence behaviour of correlation energies of the monomer and cluster in correlated calculations (J. chem. Phys., 116, 5389 (2002)) was tested for small to medium (HF)_n and (H₂O)_n (n = 2–5) clusters using various correlation consistent cc-pVXZ (X= D,T,Q,5) basis sets containing different numbers of diffuse functions and 6–31G type basis sets at the MP2 and CCSD(T) level for which accurate basis set limits are available for comparison. It is shown that the basis set limit binding energies estimated by this extrapolation method with modest size of basis sets (cc-pVDZ/cc-pVTZ or 6–3 1 G(d,p)/6-3 IG(2df,2pd)) are much closer to the exact basis set limits than the estimates by commonly used X ^?3 extrapolation or counterpoise corrected binding energies, signifying the importance of this extrapolation method for the study of large weakly bound clusters. It is also shown that the inclusion of appropriate diffuse functions in the basis sets can significantly improve the accuracy of the estimated basis set limits by this extrapolation method. For (HF)_n clusters the MP2 and CCSD(T) basis set limits estimated by this extrapolation method with aug-cc-pVDZ and aug-cc-pVTZ basis sets are 18.4 (18.5) and 18.9 (18.9) for the dimer, 61.8 (62) and 63.2 (63) for the trimer, 113.5 and 114.7 (116) for the tetramer, and 155.2 and 156.3 (158) for the pentamer, respectively, with the values in parentheses representing the apparent basis set limits, with the numbers in units of kJ mol^?1. The corresponding results for (H₂O)_n clusters are 20.5 (20.5) and 20.6 (20.7) for (H₂O)₂, and 60.5 (61) and 60.1 (60) for (H₂O)₃, respectively.     

Periodic solutions of Wick-type stochastic Korteweg–de Vries equations

Nonlinear stochastic partial differential equations have a wide range of applications in science and engineering. Finding exact solutions of the Wick-type stochastic equation will be helpful in the theories and numerical studies of such equations. In this paper, Kudrayshov method together with Hermite transform is implemented to obtain exact solutions of Wick-type stochastic Korteweg–de Vries equation. Further, graphical illustrations in two- and three-dimensional plots of the obtained solutions depending on time and space are also given with white noise functionals.     

Two Novel Copper(Ⅱ) Complexes with A Novel Ligand 2,4-Di(2-aminopyridine)-6-methylpyrimidine

Introduction The design and syntheses of multidentate N-donor ligands have become the focus of much inter-est in the chemical field[1-4]because these ligands can form multinuclear metalxompounds, coordina-tion polymers and supramolecular compounds,which play a very important role in the bilolgicalsystems, magnetic materials,electric materials,optical materials and otherfields[5-8].     

四碘化钛-三異丁基铝催化体系制备顺式-1,4-聚丁二烯——Ⅰ.催化剂的活性和聚合物的性质

研究了丁二烯在苯中有四碘化钛-三异丁基铝催化剂的存在下的聚合。发现这一催化体系的活性取决于Al/Ti比和聚合温度。对每一四碘化钛用量出现一具有最高活性的“临界Al/Ti此”;低于这一Al/Ti比,活性完全消失;高于这一Al/Ti比则活性逐渐降低(图2)。 增加Al/Ti可以减慢聚合速度而不影响最终转化率(图3);因此,可以利用Al/Ti来控制这一聚合反应以防止反应混合物的积热现象(图4)。 这一催化体系的优点是不论在任何条件下,包括催化剂组成(例如Al/Ti)和聚合条件(例如温度),聚合物都不合凝胶,而顺-1,4-结构含量总能在90％以上(表2)。 聚合物的分子量取决于两个主要因素:四碘化钛用量和聚合温度;增加四碘化钛用量和升高聚合温度都降低分子量(图5和图6)。Al/Ti对分子量的影响则不甚明显(图6)。 用这种催化剂制得的顺-1,4-聚丁二烯的分子量分布很窄(图7);因此,虽然这是一个非均相催化体系,它的活性中心可能比较单纯,大概不会含有多种活性中心。     

A Comparison of Residual-stress Measurements Using Blind-hole, Abrasive-jet and Trepan-ring Methods

This article describes the results of residual-stress measurements which were made on an artillery-projectile metal part to determine whether the state of the stress could be a factor in promoting a failure that had occurred during ballistic test firing. An additional objective of the work was to evaluate the suitability of several different methods for measuring residual stresses by the performance of these measurements on the same metal part.     

锗酸锌锰荧光体发光学与荧光瞬态衰减研究

制备一系列锗酸锌锰荧光体,并探讨其发光特性、瞬态荧光衰减与色度值与所掺杂锰离子含量之间的相互关系.本系列荧光体锰离子发射峰波长,随Mn²⁺含量由0增加0.05,由527nm红移至534nm.实验表明这可能与Mn²⁺所占据的四面体格位,遭扭曲而导致晶场强度变弱有关.本系列荧光体的CIE色度坐标值,则随所掺杂Mn²⁺含量,仅有微小改变.锗酸锌锰荧光体瞬态荧光衰减的研究结果表明:锗酸锌基质的衰减生命期在纳秒范围;随Mn²⁺掺杂量增加,在毫秒范围的锰离子荧光衰减生命期逐渐缩短.此现象可能与Mn²⁺-Mn²⁺离子对中,Mn²⁺的自旋交换相互作用有密切关系.     

Hilbert空间中非扩张映象的最近的公共不动点的逼近问题

本文在Hilbert空间的框架下,研究无限族非扩张映象T_1,T_2,…的迭代程序x_n+1=λ_(n+1)y+(1-λ_(n+1))T_(n+1)x_n的收敛性问题．在适当的条件下,证明了该迭代序列收敛于这一非扩张映象族的最近的公共不动点．其结果改进和推广了引文中相应的结果．     

自由曲面光学虚拟制造与检测系统的探讨

自由曲面光学产品设计、制造与检测的工艺流程,通常采取试凑法逐次逼近。由于加工 检测 再加工,循环往复,既费时,成本又高,产生了瓶颈问题。为了解决此弊端,本文运用虚拟制造技术,提出光学虚拟制造的基本构想,即虚拟制造系统结构模型,给出光学系统虚拟原型的构成和光学系统成像质量虚拟检测系统的构成,讨论光学成像质量的仿真检测以及敏度分析方法。研究结果表明：运用虚拟制造与检测技术,可缩短研发周期,降低成本,优化工艺并提高产品质量。     

基于熵条件二阶差分格式的嵌套网格分区算法

以带熵条件的二阶TVD格式为基本格式,设计了三维曲线坐标下的Euler方程数值计算方法.对多个物体使用分区嵌套网格设计了相应的分区算法.所建立的算法适用于处理物体相互分离以及相互接触的定常与非定常流动问题.给出了绕两圆柱的超声速流动在两圆柱处于不同位置时的详细结果,并模拟了装配鸭舵火箭弹在超声速旋转飞行时的气动特性.     

Deconfinement Phase Transition Including Perturbative QCD Corrections in （Proto）neutron Star Matter

Deconlinement phase transition and neutrino trapping in （proto）neutron star matter are investigated in a chiral hadronic model （also referred to as the FST model） for the hadronic phase （HP） and in the color-flavor-locked （CFL） quark model for the deconlined quark phase. We include a perturbative QCD correction parameter αs in the CFL quark matter equation of states. It is shown that the CFL quark core with K^0 condensation forms in neutron star matter with the large value of αs. If the small value of αs is taken, hyperons suppress the CFL quark phase and the liP is dominant in the high-density region of （proto）neutron star matter. Neutrino trapping makes the fraction of the CFL quark matter decrease compared with those without neutrino trapping. Moreover, increasing the QCD correction parameter as or decreasing the bag constant B and the strange quark mass ms can make the fraction of the CFL quark matter increase, simultaneously, the fraction of neutrino in protoneutron star matter increases, too. The maximum masses and the corresponding radii of （proto）neutron stars are not sensitive to the QCD correction parameter αs.