强场对Au4团簇性质的影响

采用与时间相关的局域密度泛函 (TDLDA/B3LYP)方法研究Au4团簇的几何构型、分子轨道能级分布和激发能在强激光场中的变化.计算结果表明:电场不能改变Au4团簇的几何构型,随着电场的增加,电离势和电子亲和势增加,而费米能级和能隙减小.通过比较不同电场强度下激发能,指出要产生超短波脉冲或实现X射线软化,强激光场中的团簇的高次谐波是一种可能的途径.     

Structural Study of Inclusion Complex of Andrographolide with β-Cyclodextrin Prepared under Microwave Irradiation

Andrographolide (Andro) (Figure 1) is a diterpene lactone isolated from Andrographis paniculate Nees1. It has showed several biological activities including analgesic, antipyretic and anti-inflammatory effects2. However, its poor water solubility and unstability towards oxygen restrained its application. In pharmaceutics, b-CD is used to increase solubility and stability3. We have prepared the inclusion compound of Andro/b-CD (Figure 2) under microwave irradiation4. It has been found…     

钇小团簇的结构和电离势的计算

采用密度泛函DFT中的B3LYP方法，选择LANL2DZ双ζ基组，优化并得到了Y_n=(n=2—8)小团簇的基态平衡结构，同时计算出其电离势.结果表明，钇原子之间形成团簇最稳定的结构是倾向于平均配位数最大，其电离势没有“奇-偶”振荡或“幻数”效应，表明Y_n团簇光致电离开始主要发生在Y原子局域化的4d轨道上的电子而不是在5s上.对Tomasz提出的钇团簇电离势的解析式进行合理地修正，修正后电离势解析式的计算值与实验值更接近. 关键词： Y团簇 密度泛函 平衡几何结构 电离势     

A Novel Synthesis of (-)-10-epi-α-Cyperone

The eudesmane derivative, (-)-10-epi-α-cyperone 1, is widely used as a chiral starting material for the synthesis of other fused-ring sesquiterpenes1. The first synthetic work was reported by Howe and co-workers via condensation of (+)-dihydrocarvone 2 with 1-diethylaminopentan-3-one methiodide in 32% yield2. Previously, our group reported the synthesis of compound 1 by treating ketone 2 with ethyl vinyl ketone (EVK) directly under different conditions1a, but the yields were not satisfacto…     

The Inclusion Interval of Basic Coneigenvalues of a Matrix

In this paper,a compound-type inclusion interval of basic coneigenvalues of(com- plex)matrix is obtained.The corresponding boundary theorem and isolating theorem are given.     

PuN基态分子势能函数与热力学函数的理论计算

在Pu的相对论有效原子实势近似和N原子 6 - 311G 全电子基函数下 ,用密度泛函B3LYP方法计算得到PuN分子基态X6Σ+ 的结构与势能函数、力常数与光谱数据 .同时计算得到PuN(g)分子在 2 98K时的标准生成热力学函数ΔfH0 、ΔS0 和ΔfG0 ,分别为 - 4 87.2 39kJ/mol、95 .345J/molK和 - 5 15 .6 6 6 1kJ/mol.     

CONSTRUCTION OF SOLUTIONS TO M-D RIEMANN PROBLEMS FOR A2×2 QUASILINEAR HYPERBOLIC SYSTEM

ＣＯＮＳＴＲＵＣＴＩＯＮＯＦＳＯＬＵＴＩＯＮＳＴＯＭ－ＤＲＩＥＭＡＮＮＰＲＯＢＬＥＭＳＦＯＲＡ２×２ＱＵＡＳＩＬＩＮＥＡＲＨＹＰＥＲＢＯＬＩＣＳＹＳＴＥＭＣＨＥＮＳＨＵＸＩＮＧＭａｎｕｓｃｒｉｐｔｒｅｃｅｉｖｅｄＤｅｃｅｍｂｅｒ２６，１９９４．...     

铀与CO反应的分子动力学研究

基于CUO分子(X3A″)的多体展式分析势能函数, 用准经典的Monte-Carlo轨迹法研究了U+CO(0, 0)的分子反应动力学过程. 结果表明 在碰撞能低(<215 kJ/mol)时可以生成长寿命络合物CUO(X3A″), 并且该络合反应是无阈能反应; 碰撞能大于418.4 kJ/mol后, 先后出现置换产物UO和UC; 随着碰撞能进一步增大, CUO分子将被完全碰散成U, C和O原子, 而且反应U+CO(0, 0)→UO+C, U+CO(0, 0)→UC+O和 U+CO(0, 0)→U+O+C是有阈能反应.     

Syntheses, Structures and Coordination Behavior of Central Hydroxyl Group Containing Polydentate Ligands

Proteins containing dinuclear Cu (II), Zn (II) centers play paramount roles in biology1. As mimetic of metal-dependent esterase, dinuclear Cu (II) and Zn (II) complexes have received a great deal of attentions2~6. They are of interest in the field of biomimetic chemistry to provide an improved understanding of the function of the biological sites and as potential catalysts for substrate oxidations. Schiff base type polydentate ligands which contain centeral hydroxyl group have been wid…     

K-La-Ni/Si-2催化低碳烷烃与二氧化碳重整制合成气(英文)

Ｎｉ／Ｓｉ２催化剂具有较好的低碳烷烃与二氧化碳重整制合成气的反应性能，添加Ｌａ２Ｏ３助剂和Ｋ２Ｏ助剂可提高催化剂活性和合成气收率，从而进一步改善催化剂的低碳烷烃与ＣＯ２重整制合成气的反应性能，研制的ＫＬａＮｉ／Ｓｉ２催化剂，用于天然气与ＣＯ２重整反应制合成气可达９７％的低碳烷烃转化率和９５％以上的合成气收率。