DNA纤维的X射线衍射分析与双螺旋结构的发现

概述了DNA化学结构式确立的过程,介绍了x射线衍射分析的概念、原理和方法,阐述了物理学家威尔金斯和物理化学家富兰克林在用实验事实证明DNA双螺旋结构方面所作出的巨大贡献。     

In-situ X-ray diffraction study on β-CrOOH at high pressure and high-temperature

ABSTRACT

High pressure hydrous phases with distorted rutile-type structure have attracted much interest as potential water reservoirs in the Earth’s mantle. An in-situ X-ray diffraction study of β-CrOOH was performed at high pressures of up to 6.2?GPa and high-temperatures of up to 700?K in order to clarify the temperature effect on compression behaviors of β-CrOOH. The P-V-T data fitted to a Birch–Murnaghan equation of state yielded the following results: isothermal bulk modulus K_T0?=?191(4)?GPa, temperature derivative (?K_T/?T)_P?=??0.04(2)?GPa?K^?1, and volumetric thermal expansion coefficient α?=?3.3(2)?×?10^?5?K^?1. In this study, at 300?K, the a-axis became less compressible at pressures above 1–2?GPa. We found that the pressure where the slopes of a/b and a/c ratios turned positive increased with temperature. This is the first experimental study indicating the temperature dependence of the change in the axial compressibility in distorted rutile-type M³⁺OOH.     

Hydrogen bonding in ethanol – a high pressure neutron diffraction study

We have determined the high pressure structure of perdeuterated ethanol by using neutron powder diffraction in the pressure region ～2.5–4.0?GPa and compare it to that previously measured by single-crystal X-ray diffraction and the one suggested by ab initio structure calculations. In contrast to previous X-ray single-crystal studies, we see no evidence for a disordered proton around the hydroxyl group, but confirm the monoclinic symmetry in the measured pressure region. We also present the compression behaviour of the unit cell in this pressure range.     

Hg1-xCdxTe在高压下的结构、状态方程与相变

 利用X射线粉末衍射方法,在室温高压下观察到了Hg_1-xCd_xTe（x=0.19）的相变。实验是在DAC高压装置上完成的,压力从0逐步加至10.1 GPa。在常温常压下Hg_1-xCd_xTe（x=0.19）具有闪锌矿结构。从实验结果看到,在压力为3 GPa和6.8～8.3 GPa之间有两个结构相变存在。初步认为,后一个相变与Hg_1-xCd_xTe（x=0.19）的金属化有密切关系。通过计算,得到了它在相变前的状态方程,并且与二元HgTe化合物在相变规律上进行了比较。     

Diamond-anvil cell high pressure X-ray studies on thorium to 100 GPa

Abstract

High pressure crystal structural changes and volume compression for thorium were investigated to 100 GPa in a diamond-anvil cell apparatus using the energy-dispersive X-ray diffraction technique. No structural change was observed in this pressure range. However, a slope change in the P-V curve was observed between 20 and 30 GPa. We surmise that this break in the slope may be due to an electronic transformation.     

用B样条函数计算氢分子离子的能级和波函数

采用B样条函数展开方法数值求解了氢分子离子的定态薛定谔方程,计算了不同核间距时氢分子离子的基态和第一激发态的能级,结果表明,将氢分子离子的核位置作为B样条函数的节点,即使对较大的核间距,基态和第一激发态的能级值仍可达到很高的精度,所得基态径向波函数与用GAUSSIAN化学软件计算的结果符合得很好.     

室温下压致铁钴镍合金的bcc→hcp相变

 本文采用高压X光衍射方法在金刚石对顶压砧中在位地（in situ）研究了Fe₆₈Co₂₄Ni₈（wt%）合金在室温下的压致bcc→hcp结构相变和直到40.5 GPa的等温压缩行为。实验结果表明该合金在常压下为bcc结构,晶格常数a₀=(0.287 0±0.000 1) nm,体积V₀=(7.119±0.007) cm³/mol,密度ρ₀=(7.981±0.008) g/cm³;在20.9 GPa附近出现bcc→hcp结构相变,两相共存压力区约10 GPa,在此区域内有晶面间距d(002)_hcp=d(110)_bcc,且原子平面(002)_hcp//(110)_bcc,hcp相比bcc相体积减小(0.33±0.02) cm³/mol;高压相hcp结构的晶格参数比值c/a=1.608±0.004;相变后原子配位数的增加使得hcp相(002)平面内及(002)平面间的最近邻原子间距比bcc相最近邻原子间距分别增大约1.6%和0.5%;用Murnaghan状态方程对实验数据进行最小二乘法拟合,得到bcc相B₀=(130±13) GPa,B₀'=12.6±0.5;hcp相V₀=(6.62±0.04) cm³/mol,B₀=(243±21) GPa,B₀'=6.8±0.3;对于该合金的bcc→fcp相变时的结构转变机制做了详细的讨论。     

Determination of structure parameters in molecular tunnelling ionisation model

We extracted the accurate structure parameters in a molecular tunnelling ionisation model (the so-called MO-ADK model) for 23 selected linear molecules including some inner orbitals. The molecular wave functions with the correct asymptotic behaviour are obtained by solving the time-independent Schrödinger equation with B-spline functions and molecular potentials numerically constructed using the modified Leeuwen–Baerends (LBα) model. We show that the orientation-dependent ionisation rate reflects the shape of the ionising orbitals in general. The influences of the Stark shifts of the energy levels on the orientation-dependent ionisation rates of the polar molecules are studied. We also examine the angle-dependent ionisation rates (or probabilities) based on the MO-ADK model by comparing with the molecular strong-field approximation calculations and with recent experimental measurements.