Surface Corrugation in Rotational and Diffractive Scattering of O2 from LiF （001）

A quantum dynamic calculation on a five-dimensional O2/LiF （001） model system is performed using the multi-configuration time-dependent Hartree method. The obtained results show that the mechanism of rotational and diffractive excitation in details： Comparison with the rotational excited state, the initially non-rotational state is seen to favor the inelastic scattering in the rotational excitation process. The surface corrugation can damp the quantum interferences and produce a greater amount of rotational inelastic scattering at the expense of the elastic process in the rotational excitation process. The diffraction process and the average energy transferred into the rotational and diffractive mode are also discussed.     

CALCULATIONS OF STRETCHING VIBRATIONAL ENERGY LEVELS OF THE CH3I MOLECULE BY A NONLINEAR MODEL

A nonlinear model, i.e. the quantized discrete self-trapping equation, is applied to calculate the highly excited CH stretching vibrational energy levels of the CH₃I molecule in the liquid phase at the electronic ground state up to n=8. The obtained results agree well with the experimental data and with those obtained from local mode model calculations. We note that the dominant feature of the methyl CH stretching vibrational energy levels of the CH₃I molecule is a pattern of local mode pairs. When n≥7, all the vibrational energy of the CH₃ group can nearly be localized on a single CH bond.     

H9团簇的电子结构与能量计算

对氢原子团簇H9的电子结构提出了一个物理模型 .认为其电子结构类似于氟原子的电子结构 ,具有 2个 1s电子 ,2个 2s电子和 5个 2p电子 .其基态可写为H9(1s2 2s2 2p5) 2 P .用电子波函数计算出该团簇的总能量为E =- 4 .99(Har.atomicunit) ,键长为R =1.5 9a0 ,与过去用改进的量子力学排列通道法计算的结果非常吻合 .这表明所提出的物理模型是合理的 ,而且所提出的电子波函数对研究H9团簇的物理性质很有用. The electronic structure of H 9 cluster is proposed. The total energy of this cluster is calculated by using its electron wave functions. The results are in good agreement with the value calculated by using of the modified arrangement channel quantum mechanics method in a previous paper. The results also indicate that the electronic structure of H 9 cluster is similar to that of fluorine atom.     

利用金刚石对顶砧超高压装置测量金属高压电阻变化率的实验方法的建立及锰铜高压电阻变化率的测量

本文建立了一个利用金刚石对顶砧超高压装置测量金属高压电阻变化率的实验方法,并用这种方法研究了锰铜的高压电阻变化率,压力达18.5GPa。实验表明:在低于13GPa的压力范围内,锰铜电阻随压力的变化呈一线性关系,在13—18.5GPa的压力范围内则是另一线性关系。在13GPa附近,出现一个线性关系的“转折点”。在“转折点”以下我们测得的压阻系数为0.024GPa^-1与Barsis和Kume以及苏昉等人最新给出的结果都符合得很好。在“转折点”以上,需用新的线性关系来描述,对应的压阻系数为0.020GPa^-1。     

物理力学的建立与发展

物理力学是一门新的力学分支。它是最近十几年来才逐步建立和发展起来的。我国力学家钱学森同志最先注意到建立这门学科的重要性,并在这方面作了不少工作。力学原来是物理学中的一个研究方面,主要研究各种物体的宏观运动规律和性质。大约在二十世纪初。由于工业生产的发展,出现了象飞机、各种热力机械、水力工程、金属加工、巨大建筑等较复杂的工程技术,需要解决很多复杂的宏观力学问题。为了适应这一发展的需要,力学就逐渐地脱胎于物理学而成为独立的学科。一直到现在,它在各项工程技术中仍然发挥着很大的作用。     

透明硼皮金刚石的高压合成研究

 本文根据硼皮金刚石的理论模型，采用石墨中掺微量硼的方法，控制人造金刚石中的硼含量与分布，用高压合成出一种含微量硼元素的淡黄色透明的硼皮金刚石。这种新型金刚石具有强度高，耐热性好的特性，其抗氧化性能比一般黄金刚石约高200 ℃，其耐热性与强度也比一般含硼量高的黑金刚石高。     

The formation mechanism and the binding energy the body—centred regular tetrahedral structure of He5^＋

We propose the formation mechanism of the body-centred regular tetrahedral structure of the He5^ cluster,The total energy curve for this structure has been calculated by using a modified arrangement channel quantum mechanics method.The result shows that a minimal energy of -13.9106 a.u.occurs at a separation of 1.14a0 between the nucleus at the centre and nuclei at the apexes.Therefore we obtain the binding energy of 0.5202a .u.for this structure.This means that the He5^ cluster may be stable with a high binding energy in a body-centred regular tetrahedral structure.     

三原子分子受迫振动模式研究

文章在分析刚性三原子分子动力学系统受迫振动模式的基础上,提出了三原子分子动力学系统在外力作用下的受迫振动模式.