过渡金属掺杂ZnO的电子结构和光学性质

利用基于密度泛涵理论的超软赝势法(USPP)，结合局域密度近似(LDA)，对过渡族金属离子掺杂的纤锌矿型ZnO做第一性原理计算，得到了它的平衡晶格常数、结合能、电子态密度分布、能带结构、介电函数、光学吸收系数等性质，详细讨论了掺杂后ZnO化合物的电子结构及成键情况，并结合实验结果定性分析了掺杂后光学性质的变化. 关键词： 氧化锌 掺杂 第一性原理 光学性质     

氧化亚氮3000—0200和1001—0110跃迁带在高温下的线强度

采用乘积近似法计算了氧化亚氮分子的总配分函数，其中转动配分函数考虑了离心扭曲修正，振动配分函数采用谐振子近似. 利用计算所得的配分函数和实验振动跃迁矩平方及Herman-Wallis因子系数，计算了氧化亚氮3000—0200和1001—0110跃迁带在常温和高温下的线强度. 结果显示，当温度高达3000K时，计算所得线强度与实验值及HITRAN数据库提供的结果仍符合较好. 这表明高温下的分子配分函数和线强度的计算是可靠的. 还进一步计算了氧化亚氮3000—0200和1001—0110跃迁带在更高温度(40 关键词： 氧化亚氮 配分函数 线强度 高温     

BeH，BeD，BeT分子基态(X2Σ+)的结构与势能函数

采用量子力学从头算方法，运用二次组态相互作用QCISD(T)/aug-cc-pVTZ和电子相关单双耦合簇CCSD(T)/6-311++G(3df，2pd)研究了BeH，BeD，BeT分子基态的结构与势能函数，计算出了这些分子的光谱数据(ω_e，ω_eχ_e，B_e，α_e，D_e)，结果与实验光谱数据吻合较好.这表明上述分子基态的势能函数可用经修正的Murrell-Sorbie+c₆函数来表示. 关键词： BeH BeD BeT分子基态 分子结构 势能函数     

He-NO碰撞体系微分截面的理论计算

首先用Huxley势函数形式拟合了在RCCSD(T)/aug-cc-pVTZ+bf理论水平下计算的He-NO相互作用能数据，获得了He原子与NO分子相互作用的各向异性势，然后采用密耦近似方法计算了He-NO碰撞体系的总微分截面、弹性微分截面和非弹性微分截面，并总结了微分散射截面的变化规律. 结果表明，拟合势不但表达形式简洁，而且较好地描述了He-NO系统相互作用的各向异性特征；利用碰撞体系分子间势的量子化学从头计算结果,可解决势能参数难以确定的问题，对进一步研究原子与分子碰撞机理有一定参考价值. 关键词： 各向异性势 势能参数 密耦近似 微分截面     

Theoretical calculation of the partial cross section for first vibrational excitation in He-H2（D2,T2） collisions

In this paper, close-coupling method was applied to the He-H2 （D2,T2） system, and the first vibrational excitation cross sections of ＇00-10, 00-12, 00-14, 00-16＇ at different incident energy have been calculated. By analyzing the ditferences of these partial wave cross sections, this paper have obtained the change rules of the partial wave cross sections with increases of quantum number, and with change of reduced mass of system. Based on the calculation, influence on the partial wave cross sections brought by the variations in the reduced mass of systems and in the relative kinetic energy of incident atoms is discussed.[第一段]     

Dynamic lattice searching methods for optimization of clusters

Global optimization of clusters is a subject of intense interest in computational chemistry. Especially for large clusters, locating the global minima is a challenging problem. Two strategies are generally used for the problem, i.e., the stochastic optimization and the static modeling strategy. The former is known as unbiased global optimization method, while the latter is more efficient but biased. This review describes the development of a dynamic lattice searching (DLS) approach. In DLS, the lattices are constructed dynamically and optimization is achieved by searching these lattices. Therefore, DLS possesses the characteristics of both the stochastic and static methods. With the aim of improving the efficiency of DLS for optimization of large clusters, several variants of the method have been developed. The results show that DLS methods may be promising tools for fast modeling of large clusters. With this review, greater interests are expected for global optimization of atomic or molecular clusters.     

Preparation and third-order nonlinear optical properties of self-organized complex oxide Ce:BaTiO3 quantum dots

Pulsed laser ablation epitaxial Strancky-Krastanow growth of self-organized complex oxide Ce:BaTiO3 quantum dots on MgO(100) substrates is demonstrated.Atomic force microscopy and X-ray diffraction are used to observe the structure and the growth process of the self-organized complex oxide quantum dots.The average dimension,height,and the density of self-organized complex oxide Ce:BaTiO3 quantum dots are given.The nonlinear refractive indexes of the wetting layer and the self-organized ordered quantum dots are determined by the single beam Z-scan method.The mechanisms of the nonlinear effect enhancement for these low-dimensional structure are discussed.     

动态调整出水温度的高效制冷方法研究

通过数学方法较为精确地建立了吸收式制冷机需满足负荷要求的数学模型,确立了蒸发器冷冻水出口温度与室外温度之间的关系式。进而建立了吸收式出水温度控制系统的动态特性模型,并采用并联程序法对水温控制系统进行仿真。     

Influence of Solvent Polarity and Hydrogen Bonding on the Electronic Transition of Coumarin 120: A TDDFT Study

The characteristics of the electronic transition energy of Coumarin 120 (C120) and its H‐bonded complexes in various solvents have been examined by time‐dependent density functional theory (TDDFT) in combination with a polarizable continuum solvent model (PCM). Molecular structures of C120 and its H‐bonded complexes are optimized with the B3LYP method in PCM solution, and the dihedral angle H14? N13? C7? H15 is dependent on solvent polarity and the type of H‐bond. A linear correlation of the absorption maximum of C120 with the solvent polarity function is revealed with the PCM model for all solvents except DMSO. The experimental absorption maximum of C120 in nine solvents is well described by a PCM–TDDFT scheme augmented with explicit inclusion of a few H‐bonded solvent molecules, and quantitative agreement between our calculated results and experimental measurements is obtained with an average error of less than 2 nm. H‐bonding at three different sites shifts the absorption wavelength of C120 either to the blue or to the red, that is, a significant role is played by solvent molecules in the first solvation shell in determining the electronic transition energy of C120. The dependence on the H‐bonding site and solvent polarity is examined by using the Kamlet–Taft equation for solvatochromism.