Halogen Bonding： An AIM Analysis of the Weak Interactions

A series of complexes formed between halogen-containing molecules and ammonia have been investigated by means of the atoms in molecules （AIM） approach to gain a deeper insight into halogen bonding. The existence of the halogen bond critical points （XBCP） and the values of the electron density （Pb） and Laplacian of electron density （V2pb） at the XBCP reveal the closed-shell interactions in these complexes. Integrated atomic properties such as charge, energy, polarization moment, volume of the halogen bond donor atoms, and the corresponding changes （△） upon complexation have been calculated. The present calculations have demonstrated that the halogen bond represents different AIM properties as compared to the well-documented hydrogen bond. Both the electron density and the Laplacian of electron density at the XBCP have been shown to correlate well with the interaction energy, which indicates that the topological parameters at the XBCP can be treated as a good measure of the halogen bond strength In addition, an excellent linear relationship between the interatomic distance d（X…N） and the logarithm of Pb has been established.     

高浓度多链体系链动力学的Monte Carlo模拟——键长涨落模型和空穴扩散算法

本文在Larson的“键长涨落模型”的基础上提出了模拟高浓度多链体系的新算法。本算法具有如下特征:(1)除通常的微松弛模式外,还直接引入了链的Reptation运动;(2)提出了空穴扩散算法使体系随时间演化。由于本算法的这些新特征,克服了前人的算法不能运用于两维体系以及高浓度多链体系的缺点,同时也大大缩短了计算耗时。应用本文的算法,在44×44的元胞中模拟了链长为21,浓度为0.9545的体系的动力学行为。所得结果与Rouse理论的预言相符合。     

四氯合金属(II)酸烷铵在280-500K间的热力学性质和相变:III.四氯合镉(II)酸n-十二烷铵

在280-500K温度范围内用自动绝热量热计测量了(n-C~1~2H~2~5NH~3)~2CdCl~4的热容。在所研究的温度范围内发现一个固-固相转变, 其相变温度, 相变焓和相变熵分别为(332.4±0.1)K,(48.35±0.33)kJ.mol^-^1和(145.5±1.0)J.K^-^1.mol^-^1。结合已发表的(n-C~1~2H~2~5NH~3)~2MCl~4(M=Mn, Zn)的相变参数讨论了此类配合物的中心原子对其相变的影响。[MCl~4]^2^-配位方式的不同被认为是该类配合物的相变热参数产生差异的主要原因。     

Controlled Bidirectional Quantum Direct Communication by Using a GHZ State

A controlled bidirectional quantum secret direct communication scheme is proposed by using a Greenberger- Horne-Zeilinger （GHZ） state. In the scheme, two users can exchange their secret messages simultaneously with a set of devices under the control of a third party. The security of the scheme is analysed and confirmed.     

理想流体一维绝热稳定流动能量方程推导

对理想流体一维绝热稳定流动作了讨论．对一般理想流体(可压缩或不可压缩)，用两种方法推出了能量方程．在此基础上，讨论了流动可逆性及不同流体性质对流动参数的影响．     

A—H键振动频率规律性的研究

国内外学者对氢化物A—H键振动频率V_(A-H)规律性的研究做了不少工作,取得一些成果。但对其普遍规律性尚缺乏深入系统的研究,大多公式涉及常数或参数较多,就用面窄,准确性差。文献就分子的整体作用探讨了A—H键振动频率的规律性,取得较为满意的结果,但其中又涉及到另一个需要求算的参数电负性,从而影响了用分子内在性质直接反应振动频率V_(A-H)的规律性。     

硫烷化学

硫烷是一类具有三中心四电子过价键的化合物，它即可以作为特殊的反应试剂，又是有机反应的重要中间体。本文对其结构，合成，性质及其应用作一简单综述。     

Quantum Key Distribution Using High-Dimensional Quantum Error-Avoiding Code

Using high-dimensional quantum error-avoiding code, we present two new quantum key distribution protocols over a collective noisy channel, i.e. six-photon and five-photon quantum error-avoiding codes. Compared with the previous protocols using four-photon and three-photon quantum error-avoiding code, the qubit efficiencies of the new protocols have increases of 16.67% and 5% respectively. In addition, the security of these protocols is analysed with a conclusion that the new protocols are much more secure than the four-photon and three-photon ones.     

桥环化合物环数的计算方法

总结了 7种计算桥环化合物环数的方法。重点介绍了由A .Srikrishna提出的一种简便方法 ,并将此法应用于有机杂环化合物环数的确定 ,得到了满意结果