Investigations of nuclear dynamics of LaI<Subscript>3</Subscript> molecule. I. Potential functions of normal vibrations in harmonic and anharmonic approximations

The potential energy surface of the LaI₃ molecule is scanned along the normal coordinate by a B3LYP/SDD, SDD method. It is shown that a nonplanar ν₂(A ₂″) vibrational potential function is most anharmonic. The effect of anharmonicity on the root mean square amplitudes of vibrations and the vibrational molecule spectrum is stated.     

海南捕鸟蛛毒素-Ⅲ的固相化学合成和氧化复性

应用芴甲氧羰基(Fmoc)固相化学合成了海南捕鸟蛛毒素-Ⅲ,并优化了其最佳氧化复性条件。最佳的氧化复性条件为pH 7.5的重蒸水溶液体系,样品质量浓度为0.1 g/L,还原型谷胱甘肽和氧化型谷胱甘肽的浓度分别为 1.0 mmol/L和0.1 mmol/L、L-Arg浓度为1.0 mol/L。复性产物经质谱测定其相对分子质量为3607.68;与天然毒素等量混合后用高效液相色谱分析得到单一峰;膈神经-膈肌标本生理实验结果表明,合成的毒素具有与天然毒素相同的生物学活性,从而可确定二者在结构与功能上具有一致性。     

二氧化钚分子的多体展式势能函数

从导出基态PuO2分子的电子状态X5Σ g正确地判断其离解极限出发,采用MP2方法,应用相对论有效原子实模型(RECP)优化出PuO2(X5Σ g)分子稳定构型为线性OPuO(D∞h),其平衡核间距Re=0.18004nm.同时也计算出振动频率,并优化出存在亚稳态的Pu-O-O(C∞v)构型.使用多体项展式理论方法,导出了基态PuO2分子的分析势能函数.该势能表面准确地再现了O-Pu-O(D∞h)平衡结构和亚稳态的Pu-O-O(C∞v)构型.然后根据势能函数等值图讨论了O(3Pg) PuO反应的势能面静态特征.     

Approximate Atomic Green Functions

In atomic and many-particle physics, Green functions often occur as propagators to formally represent the (integration over the) complete spectrum of the underlying Hamiltonian. However, while these functions are very crucial to describing many second- and higher-order perturbation processes, they have hardly been considered and classified for complex atoms. Here, we show how relativistic (many-electron) Green functions can be approximated and systematically improved for few- and many-electron atoms and ions. The representation of these functions is based on classes of virtual excitations, or so-called excitation schemes, with regard to given bound-state reference configurations, and by applying a multi-configuration Dirac-Hartree-Fock expansion of all atomic states involved. A first implementation of these approximate Green functions has been realized in the framework of Jac, the Jena Atomic Calculator, and will facilitate the study of various multi-photon and/or multiple electron (emission) processes.     

螺旋CT成像联合血清copeptin、IL-18水平检测在急性脑梗死患者神经功能及预后评估中的应用价值

本文选取74例急性脑梗死(ACI)患者作为研究对象,入院时根据美国国立卫生院卒中量表(NIHSS)评分分为重度组(NIHSS评分＞15分,n=21)、中度组(NIHSS评分5?15分,n=24)、轻度组(NIHSS评分＜5分,n=29),均接受血清copeptin和IL-18水平检测及螺旋CT成像检查.结果发现,随AC...     

PCB酸性蚀刻液中缓蚀剂对厚铜线路制作的影响

以2-巯基苯并噻唑(2-MBT)、 苯并三氮唑(BTA)和苯氧基乙醇(MSDS)作为缓蚀剂, 研究了其加入在酸性蚀刻液后对PCB厚铜线路的缓蚀效果。通过接触角测试、电化学测试和蚀刻因子得出缓蚀状态,并结合扫描电子显微镜观察铜表面形貌。通过分子动力学计算和量子化学模拟分析缓蚀剂在铜表面的吸附机理。结果表明,2-MBT + MSDS与BTA + MSDS的分子结构可有效地平行吸附在铜表面,且吸附能高于单一缓蚀剂。加入了2-MBT + MSDS的蚀刻液,对厚度约为33 μm铜线路进行刻蚀,铜线路的蚀刻因子提高到6.59,可有效应用于PCB厚铜线路制作。     

甲醇制烯烃催化剂失活模型

在固定床反应器中,研究了甲醇制烯烃反应中当SAPO-34分子筛处于失活期时催化剂活性的变化情况,主要考察催化剂活性随反应温度、空速和运行时间的变化,通过对实验数据的分析拟合,得到了催化剂活性与失活时间、反应温度、空速的经验关联式(失活模型),对失活模型的检验表明,该模型与实验数据较为吻合,表明了该式的准确性。 通过对失活模型的分析,获得了当失活速率达到最大时的失活时间与反应时间、空速的关联式,失活过程应服从不均匀表面失活机理,并且当催化剂处于失活区时,失活时间对活性的影响要大于空速和温度。     

A multifunctional blue phase liquid crystal lens based on multi-electrode structure

A blue phase liquid crystal (BPLC) lens with multifunction using multi-electrode structure and a dielectric layer with high dielectric constant is proposed. The refractive index of the BPLC can be changed flexibly in different regions. Some functional or technical requirements such as switch between positive and negative lenses can be achieved. The lens reveals a good parabolic refractive index distribution and focus adjustment capacity simultaneously. The applied voltage on the electrodes is regular and computable. To decrease the applied voltage of the proposed lens with a large diameter, a drive-type adopted Fresnel lens is introduced.     

Cs的覆盖度对Cs/石墨烯的结构稳定性和场发射性能影响

采用密度泛函理论方法,对Cs以不同覆盖度吸附在石墨烯表面时系统的结构稳定性和场发射性能进行了研究。计算结果表明单原子Cs吸附在石墨烯表面的碳六元环的中心位置时系统的能量最低。随着Cs的覆盖度增加,碱金属Cs与石墨烯之间的吸附作用逐渐增强,(4×4)R 0°和(2×2)R 0°结构是稳定的。由于碱金属Cs的修饰作用,Cs/石墨烯体系的功函明显下降,且随着碱金属Cs的覆盖度增大,系统的功函逐渐减小。态密度的计算结果表明功函的下降主要与Cs和石墨烯之间的电子转移有关。随着覆盖度的增大,石墨烯的电子态逐渐向低能方向移动,系统的费米能级升高并导致材料的功函下降。