碰壁分子的平均速率和平均能量

本文对气体系统内的碰壁分子的平均速率和平均能量为会么会大于系统内分子的平均速率和平均能量进行了定性解释，并求出了这两类不同平均值之间的一般关系，最后针对经典理想气体算出了定量结构。     

两质点两滑轮组成的两自由度问题的再研究

对文献[1]中提出的两质点两滑轮组成的两自由度问题，现采用简化物理模型，用牛顿力学方法分析绳中张力随右边B球摆角θ的变化，进而列出左边A球所受合外力随θ角变化的表达式，作出图像，可较为合理地解释其实验现象。     

一种非刚性医学图像点匹配方法

提出了一种非刚性点匹配的算法并把其运用于医学图像配准．该算法采用信号滤波的方法来获得点集间的匹配信息，并运用松弛标记法将各点邻域关系对模糊的匹配信息进行迭代获得明确的匹配关系．在此基础上，利用高斯径向基函数来描述点模式间的弹性形变，在基本的迭代框架下实现问题的求解．实验结果显示在形变程度为5％、出格点比率50％和噪声标准差为5％的情况下该算法的匹配误差能控制在0．13以下，表明了该算法的鲁棒性和有效性，较好地解决了医学非刚性形变的点匹配问题．     

钛合金（TC-6）二阶和三阶弹性常数

 用脉冲回波重叠法测量了钛合金（TC-6）的二阶、三阶弹性常数。实验中发现dμ/dp<0（p<0.17 GPa）,dμ/dp>0（p>0.17 GPa）。     

CeO2-ZrO2-Y2O3对Pt-Rh型三效催化剂性能的影响

采用共沉淀法技术制备了Ce0.35Zr0.55Y0.10固溶体,并对其进行了比表面积、储氧量的测试和XRD的表征.将其用于低贵金属Pt-Rh型三效催化剂的制备,考察了CeO2-ZrO2-Y2O3对三效催化剂性能的影响.结果表明,Ce0.35Zr0.55Y0.10具有与Ce0.50Zr0.50O2相似的立方结构和相近的储氧量,经高温(1000 ℃)后仍能保持较大的比表面积(38.66 m2·g-1).和含Ce0.50Zr0.50O2的三效催化剂相比,含CeO2-ZrO2-Y2O3的三效催化剂经高温老化后,C3H8,CO,NO仍具有较高的转化率和较低的起燃温度.     

Linear scaling local correlation approach for solving the coupled cluster equations of large systems

A linear scaling local correlation approach is proposed for approximately solving the coupled cluster doubles (CCD) equations of large systems in a basis of orthogonal localized molecular orbitals (LMOs). By restricting double excitations from spatially close occupied LMOs into their associated virtual LMOs, the number of significant excitation amplitudes scales only linearly with molecular size in large molecules. Significant amplitudes are obtained to a very good approximation by solving the CCD equations of various subsystems, each of which is made up of a cluster associated with the orbital indices of a subset of significant amplitudes and the local environmental domain of the cluster. The combined effect of these two approximations leads to a linear scaling algorithm for large systems. By using typical thresholds, which are designed to target an energy accuracy, our numerical calculations for a wide range of molecules using the 6-31G or 6-31G* basis set demonstrate that the present local correlation approach recovers more than 98.5% of the conventional CCD correlation energy.     

明胶中α组分含量对明胶/羟基磷灰石复合材料力学性能的影响

选用α组分含量分别为20.5%,41%和50%的A、B、C 3种明胶作为原料,采用同时加入法制备了明胶/羟基磷灰石(HAP)复合材料.通过对干态复合物膜拉伸性能的测试和对比,发现,明胶α组分含量的变化对复合材料的弹性模量影响较大,而对拉伸强度和断裂伸长率的影响则相对较小,但总的来说,三者均随α组分含量的增加而增大.其中,α组分含量最高的复合物C的拉伸强度为86.40 MPa,弹性模量为2682.35 MPa,断裂伸长率为8.65%.另外,对复合物C基本性质的表征结果表明,该材料具有类似于自然骨的组成和结构性质,因此有望成为一种具有优异力学性能的骨替代材料.     

A multireference configuration interaction method based on the separated electron pair wave functions

A multireference configurational interaction method based on the separated electron pair (SEP) wave functions, SEP‐CI approach, has been developed as an approximation to the traditional CASSCF method. It differs from the CASSCF method in that active orbitals are obtained from the SEP wave function without further optimization in the subsequent CI calculations, and the active space is automatically constructed according to the occupation coefficients of SEP natural orbitals. These features make the present SEP‐CI method computationally much less demanding than the CASSCF method. The applicability of the SEP‐CI method is illustrated with sample calculations on the insertion reaction of BeH₂ and dissociation energies of LiH, BH, FH, H₂O, and N₂. © 2005 Wiley Periodicals, Inc. J Comput Chem 27: 39–47, 2006     

Complete 1H and 13C NMR assignments of four new steroidal glycosides from a gorgonian coral Junceella juncea

Four new cholest-type steroidal glycosides, junceellosides A-D, isolated from the EtOH/CH(2)Cl(2) extracts of the South China Sea gorgonian coral Junceella juncea, were identified. Complete assignments of the (1)H and (13)C NMR chemical shifts for these compounds were achieved by means of one- and two-dimensional NMR techniques, including (1)H-(1)H COSY, HSQC, HMBC and NOESY spectra.     

Theoretical study on the photolysis mechanism of 2,3-diazabicyclo[2.2.2]oct-2-ene

A CASPT2/CASSCF study has been carried out to investigate the mechanism of the photolysis of 2,3-diazabicyclo[2.2.2]oct-2-ene (DBO) under direct and triplet-sensitized irradiation. By exploring the detailed potential energy surfaces including intermediates, transition states, conical intersections, and singlet/triplet crossing points, for the first excited singlet (S(1)) and the low-lying triplet states (T(1), T(2), and T(3)), we provide satisfactory explanations of many experimental findings associated with the photophysical and photochemical processes of DBO. A key finding of this work is the existence of a significantly twisted S(1) minimum, which can satisfactorily explain the envelope of the broad emission band of DBO. It is demonstrated that the S(1) (n-pi*) intermediate can decay to the T(1) (n-pi*) state by undergoing intersystem crossing (rather inefficient) to the T(2) (pi-pi*) state followed by internal conversion to the T(1) state. The high fluorescence yield and the extraordinarily long lifetime of the singlet excited DBO are due to the presence of relatively high barriers, both for intersystem crossing and for C-N cleavage. The short lifetime of the triplet DBO is caused by fast radiationless decay to the ground state.