H2S和H2S+的振动光谱和电子能谱计算

本文基于MOLPRO软件包使用从头算方法计算了星际分子H₂S及其阳离子H₂S⁺的势能面及光电子能谱.首先,在(U)CCSD/cc-pVQZ理论水平下获取了H₂S沿法线坐标展开的势能面,势能面直观描述了不同振动模式耦合对分子能量变化的影响,S-H键的非对称伸缩振动和面内弯曲振动共同作用使得系统势能变化范围明显变大.振动多组态相互作用方法被用来计算非谐振动频率和振动光谱,计算结果显示,倍频和组合频之间出现了强烈的费米共振,使得相应波段处的红外强度显著增强.最后,使用拉曼波函数和收缩不变Krylov子空间方法首次计算了H₂SΧ¹A₁→H₂S⁺ X²B₁的光电子能谱.此项研究有助于进一步理解星际分子的内部结构,并为实验研究及星际观测提供参考.     

Calculations of Two and Three-Body Correlation Entropies at the Freezing Points of Soft-Core Fluids: Effect of the Softness on the Correlation Entropy

Two and three-body correlation entropies of model fluids, in which particles interact each other through the 4th, 6th, 9th and 12th-inverse-power potentials, were calculated from their atomic configurations obtained by molecular dynamics simulations at their freezing points. Besides the soft-core fluid model with the inverse-power potentials, hard-sphere and classical one-component plasma models were employed to provide a comparison with the entropies of the soft-core model. The correlation entropies were plotted as a function of the softness of the potential. These values were also compared with the excess entropies of the hard-sphere and the one-component plasma models at their freezing points.     

The potential energy surface and chaos in 2D Hamiltonian systems

We provide a new insight into the relationship between the geometric property of the potential energy surface and chaotic behavior of 2D Hamiltonian dynamical systems, and give an indicator of chaos based on the geometric property of the potential energy surface by defining Mean Convex Index (MCI). We also discuss a model of unstable Hamiltonian in detail, and show our results in good agreement with HBLSL's (Horwitz, Ben Zion, Lewkowicz, Schiffer and Levitan) new Riemannian geometric criterion.     

模型势MCP应用于分子间相互作用的研究

使用模型势MCP计算了含重元素的氢键和vail der Waals相互作用体系的几何结构与结合能。结果表明，在MP2水平，应用MCP基组研究分子间相互作用时，可以使用Boys和Bernardi提出的均衡校正法进行基函数重叠误差（BSSE）校正；与同一水平的全电子基组相比，经BSSE校正后的结合能AEcP平均相对误差为5．2％，结果准确，但是BSSE普遍较大；使用MCP基组的计算时间远小于全电子基组，MCP方法的效率随原子的电子层数增加而提高。     

高校旅游管理毕业生潜流失问题初探

在我国旅游业蓬勃发展的同时，高校旅游管理毕业生的潜流失现象却日益凸现。本文根据问卷调查，对高校旅游管理毕业生潜流失问题进行了分析，并提出了相应的对策与措施。     

开O_G Riemann曲面上的广义Anandam-Brelot势位

此文在开O_G类Riemann曲面上引进修正的Green势位与广义Anandam-Brelot势位,推广了Brelot和Anandam在平面上得到的一些结果,并且,借助于这些势位和相应的Constantinescu-Cornea型致密化,研究了上调和函数的积分表示,得到了曲面上一类调和函数(相当于Green空间中的正调和函数)的Martin-Choquet表示.     

垫板间的电势差对柳安单板的胶合效应

通过聚醋酸乙烯乳液 (PVAc)胶合柳安单板的对比试验 ,初步探索了垫板电势差的存在对柳安胶合的影响。结果表明 :电垫板间电势差值对柳安胶合强度有极显著的影响 ;柳安单板涂胶量为 30 0 g m2 ,单板含水率为 1 0 %～ 1 2 % ,PVAc的固含量为 1 6.5 % ,粘度为 5 .6Pa·s,在室温下加压力 3h ,普通柳安胶合板达到理想胶合强度的垫板间电势差为 5 0～ 70V。     

关于离子选择性电极分析中的等电位差－标准加入法的探讨

本文提出了一种新的离子选择性电极分析方法，即等电位差－标准加入法。本方法已用于氟的测定。进行了理论数据验证及误差分析，标准溶液的回收率为９６．６％－１０４．３％。本方法的影响因素少、准确度好、操作及计算简便。     

Reactive domains of energy hypersurfaces and the stability of minimum energy reaction paths

Special properties of the Riemannian metric for energy hypersurfaces, defined within the framework of the Born-Oppenheimer approximation, are utilized in devising a partitioning scheme for domains of nuclear coordinates. The chemically important coordinate domains are distinguished from domains of lesser importance by their curvature properties. Conditions are derived for the stability of minimum energy reaction paths, and the effects of instability regions are investigated. Instability domains along minimum energy paths may allow small vibrational perturbations to alter the outcome of the chemical reaction.     

Large momenta fluctuations of charm quarks in the Quark-Gluon Plasma<Superscript>⋆</Superscript>

We show that large fluctuations of D-mesons kinetic-energy (or momentum) distributions might be a signature of a phase transition to the Quark-Gluon Plasma (QGP). In particular, a jump in the variance of the momenta or kinetic energy, as a function of a control parameter (temperature or Fermi energy at finite baryon densities) might be a signature for a first-order phase transition to the QGP. This behavior is completely consistent with the order parameter defined for a system of interacting quarks both at zero temperature (and finite baryon densities) or at finite temperatures which shows a jump in correspondence with a first-order phase transition to the QGP. The J/Ψ displays exactly the same behavior of the order parameter and of the variance of the D-mesons. We discuss implications for relativistic heavy-ion collisions within the framework of a transport model and possible hints for experimental search.