A Structure-activity Relationship （SAR） Study of Fluoroquinolones with Biological Activity against Anti-S.pneumoniae

1INTRODUCTION Streptococcus pneumoniae is a key pathogen in many respiratory tract infections.In a Canada-wide surveillance study published in1999,it was reported that21.2%of pneumococcal tested were interme-diately susceptible or resistant to penicillin.As the newer respiratory fluoroquinolones are active aga-inst both penicillin-susceptible and penicillin-resis-tant isolates of S.pneumoniae,they will be increa-singly important in the future treatment of infections caused by this pathoge…     

不同能量的氦原子与同位素分子H2(D2，T2)碰撞分波截面的理论计算

用Tang-Toennies势模型和密耦近似方法计算了不同能量下惰性气体原子He与H₂及其同位素D₂，T₂替代碰撞体系的振转激发碰撞截面. 通过分析He-H₂(D₂，T₂)各碰撞体系分波截面的差异，总结出在H₂分子的对称同位素替代情形下He-H₂(D₂，T₂)碰撞体系分波截面随量子数和体系     

Fresnel波带板编码成像技术

 介绍了Fresnel波带板编码成像原理,并设计出高空间分辨率的Fresnel波带板编码相机,用双孔可见光源对编码相机的成像进行了实验研究,表明该编码相机可以真实地还原源区的空间大小和形状。     

超细钼丝亚硫酸盐脉冲镀金实验研究

 超细钼丝是Z-pinch物理实验常用的材料之一。采用亚硫酸脉冲镀金技术，在超细钼丝上镀制一层均匀致密的金层来改善钼丝性能。实验研究和优化了影响镀层质量和沉积效率的主要工艺条件，优化后的阴极电流密度2 mA/cm²，溶液pH值8.5，溶液温度40°。用扫描电镜观察镀金钼丝的表面形貌及镀层质量；用划痕法测试了镀层与钼丝表面的结合力。实验结果表明，采用经过优化的镀金工艺能够在直径小于15 μm的钼丝上镀制厚度0.6~2.5 μm的致密金层，且能够有效地降低钼丝表面的粗糙度和提高抗氧化能力，满足Z-pinch实验的需要。     

Cu-、Li-光脱离截面的理论计算

对零实贡献(Zero-core-contribution,ZCC)模型进行了改进,采用解析计算方法,利用最大电荷密度半径和电子亲和能E计算了Cu-、Li-光脱离截面,计算结果与复杂的多组态方法给出的结果一致.     

苯乙双胍在人体内形成一氧化氮的机理研究

探讨了一氧化氮(NO)在一氧化氮合酶(NOS)的作用下通过氧化苯乙双胍的末端氮原子N1而合成的机理.在这个过程中,化合物的氧化是通过过氧甲酸HCOOOH(Performic acid)来实现的.我们以AM1计算为基础,在NO形成的反应路径上,研究了化合物的中间产物(speciesB、C、D、E),并得到了这些分子的最优化结构.此机制所释放的产物为HNO,它很容易产生NO.通过研究C3-O15和C3-N1原子间距离的变化,我们讨论了这个机制的合理性.     

钠原子光电离2p→kl(ks,kd)散射截面理论计算

用多体微扰理论研究和计算了钠原子2p→kl(ks,kd)光电离截面,计算结果与实验结果相符合.     

锂原子基态能级的近似计算

将锂原子三电子哈密顿量H分解为H0(类氦锂离子与氢原子哈密顿量之和)与H′(微扰项),用微扰法计算体系的能量．在计算E0时涉及类氦锂离子能量,计算类氦锂离子能量时我们像求氦原子能量一样使用变分法,同时对计算结果作了讨论。     

Ne同位素替代下Ne-HF碰撞截面的理论计算

采用Huxley势函数拟合QCISD(T)/ aug-cc-pVTZ计算的相互作用势能面,通过精确度较高的密耦近似方法计算了E=100 meV时,氖原子的三种同位素 ¹⁶Ne, ²⁰Ne, ³⁴Ne与HF分子碰撞系统的微分截面和分波截面.探讨了Ne的同位素替代引起的Ne-HF碰撞激发 截面的变化规律.     

Structural, electronic, and magnetic properties of boron cluster anions doped with aluminum: BnAl- (2≤n≤9)

The geometrical structures, relative stabilities, electronic and magnetic properties of small B n Al (2 ≤ n ≤ 9) clusters are systematically investigated by using the first-principles density functional theory. The results show that the Al atom prefers to reside either on the outer-side or above the surface, but not in the centre of the clusters in all of the most stable B n Al (2 ≤ n ≤ 9) isomers and the one excess electron is strong enough to modify the geometries of some specific sizes of the neutral clusters. All the results of the analysis for the fragmentation energies, the second-order difference of energies, and the highest occupied-lowest unoccupied molecular orbital energy gaps show that B 4 Al and B 8 Al clusters each have a higher relative stability. Especially, the B 8 Al cluster has the most enhanced chemical stability. Furthermore, both the local magnetic moments and the total magnetic moments display a pronounced odd-even oscillation with the number of boron atoms, and the magnetic effects arise mainly from the boron atoms except for the B 7 Al and B 9 Al clusters.