分子聚集溶液理论及其应用

本文应用经典热力学和分子热力学方法建立了分子聚集溶液理论。该理论具有通用性；它不仅适用于非电解质溶液，而且也可应用于电解质溶液。另外，溶液的分子聚集度参数与组分浓度的相关性规律还可用来描述电解质溶液的传递性质。     

二维刚性边值问题的小波-吉尔解法

本文利用微分方程数值解的离散小波表示，讨论了此类方程在满足一定初始条件和边值条件下，在一个方向上利用小波伽辽金法，另一方向上利用吉尔方法进行求解，提出了一种解二维刚性初，边值问题的小波数值算法，计算结果表明，利用该方法所求得的数值解精度高，而且由小波特有的性质，它特别适用于求解带有奇异摄动的刚性问题。     

Field-induced order-disorder transition in antiferromagnetic BaCo(2)V(2)O(8) driven by a softening of spinon excitation

High field magnetization and ESR measurements on the quasi-one-dimensional (1D) antiferromagnet BaCo(2)V(2)O(8) have been performed in magnetic fields up to 50 T along the chain. The experimental results are explained well in terms of a 1D S=1/2 antiferromagnetic XXZ model in longitudinal fields. We show that the quantum phase transition from the Néel ordered phase to the spin liquid one in the model is responsible for a peculiar order to disorder transition in BaCo(2)V(2)O(8).     

基于扫描隧道显微镜的原子电子云结构

本文简要介绍了扫描隧道显微镜的基本工作原理，展示了一些扫描样品（石墨和铜）的电子云图，在简要介绍量子力学关于原子电子云结构基本理论的基础上，通过理论上的电子云结构与扫描结果的比较，在一定程度上验证了量子力学关于原子电子云结构理论的正确性．     

Investigation on improving characteristics of two-cell SBS system with CCl4/C2H5OH liquid mixture

In order to improve the performance of the two-cell stimulated Brillouin scattering （SBS） system, this paper proposes the methods of using mixtures, which require amplifier media to have small absorption rate, and generator media to have high optical breakdown threshold and Brillouin frequency shift equal to that of the amplification media. The characteristics of the two-cell SBS system are studied experimentally by using CCl4 as amplifier medium and CCl4, C2H5OH and CCl4/C2H5OH liquid mixture as generator medium pumped by Nd：YAG Q-switched laser. The obtained results show that liquid mixture in generator cell improves the power load ability, phase conjugation fidelity, energy reflectivity （ER） and ER stability.     

Structural and upconversion fluorescence properties of Er/Yb-codoped oxychloride lead-germanium-bismuth glass

Structural and infrared-to-visible upconversion fluorescence properties of Er³⁺/Yb³⁺-codoped oxychloride lead-germanium-bismuth glass have been studied. The Raman spectrum investigation indicates that PbCl₂ plays an important role in the formation of glass network, and has an important influence on the upconversion luminescence owing to lower phonon energy. Intense green and red emissions centered at 525, 546, and 657 nm, corresponding to the transitions ²H_11/2→⁴I_15/2, ⁴S_3/2→⁴I_15/2, and ⁴F_9/2→⁴I_15/2, respectively, were observed at room temperature. The quadratic dependence of the 525, 546, and 657 nm emissions on excitation power indicates that a two-photon absorption process occurs under 975 nm excitation.     

High-power continuous-wave operation of a diode-pumped laser at

The continuous-wave laser properties of an efficient diode-pumped Nd:GdVO₄ crystal operating at formed with a simple plane-concave cavity have been studied. With the incident pump power of 21 W, an output power of 6.9 W was obtained, giving an optical conversion efficiency of 32.8% and a slope efficiency of 35.3%. The laser characterization of two different Nd³⁺-doped concentration of Nd:GdVO₄ crystals were studied.     

飞秒强激光场中水分子的电离激发

本文运用含时密度泛函理论和分子动力学非绝热耦合的方法, 研究了水分子在不同极化方向的激光场中的电离和动力学行为. 计算结果表明, 对应相同的极化方向, 随着激光强度的增加, 水分子的电离增强; 对于相同强度的激光, 当激光极化方向沿水分子对称轴方向时, 水分子的电离最强, 当激光极化方向垂直水分子对称轴方向时, 水分子电离受到最大程度的抑制. 对水分子偶极矩的研究表明, 当分子处于线性响应区域时, x方向的激光只能激发起x方向的偶极振动而y方向的激光只能激发起y方向的偶极振动. 对水分子的键长和键角的研究表明, 在激光场中水分子的键长变长, 键角变大, 但变化幅度随着激光极化角的增大而减小. 此外, 研究还发现, 虽然在不同极化方向的激光脉冲的驱动下, 水分子OH键的振动频率与激光频率相当, 在脉冲关闭后, 振动频率减小, 但激光场的极化方向对水分子振动模式具有选择性. 关键词： 含时密度泛函理论 分子动力学 水分子 电离