Internal Dynamics in Halogen‐Bonded Adducts: A Rotational Study of Chlorotrifluoromethane–Formaldehyde

The rotational spectra of two isotopologues of the 1:1 complex between chlorotrifluoromethane and formaldehyde have been recorded and analyzed by using Fourier‐transform microwave spectroscopy. Only one rotamer was detected, with the two constituent molecules held together through a Cl???O halogen bond (R_Cl???O=3.048 Å). The dimer displays two simultaneous large‐amplitude intramolecular motions. The internal rotation of formaldehyde around its symmetry axis (V₂=28(5) cm^?1) splits all the rotational transitions into two component lines with a relative intensity ratio of 1:3. On the other hand, the almost free internal rotation (V₃≈2.5 cm^?1) of the CF₃ symmetric top increases the “rigid” value of the rotational constant A by almost one order of magnitude. In addition, all the transitions display a hyperfine structure due to the ³⁵Cl (or ³⁷Cl) nucleus quadrupole effects.     

Theoretical calculation for the equations of state and phase transitions of sodium and potassium hydrides

Abstract

The ionic overlap-compression model is used to calculate the equations of state, as well as the equilibrium properties, of sodium and potassium hydrides (NaH and KH). The present results agree with the experimental ones well. The NaC1-to-CsC1 phase transition pressures for both crystals are also determined. The agreement of the theoretical pressures (23.0 GPa for NaH and 4.9 GPa for KH) with the experimental measurements (29.3 GPa and 4 GPa) is rather good. The calculation shows that the effect of the zero-point vibration to the equilibrium properties and the transition pressures should not be ignored.     

THE EXCESS HEAT EXPERIMENTS ON COLD FUSION IN TITANIUM LATTICE

ＴＨＥ　ＥＸＣＥＳＳ　ＨＥＡＴ　ＥＸＰＥＲＩＭＥＮＴＳ　ＯＮ　ＣＯＬＤ　ＦＵＳＩＯＮ　ＩＮ　ＴＩＴＡＮＩＵＭ　ＬＡＴＴＩＣＥＴＨＥＥＸＣＥＳＳＨＥＡＴＥＸＰＥＲＩＭＥＮＴＳＯＮＣＯＬＤＦＵＳＩＯＮＩＮＴＩＴＡＮＩＵＭＬＡＴＴＩＣＥ￥ＺｈａｎｇＱｉｎｇ...     

碳团簇型微波隐身功能材料的研究

本文简要报道了制备温度，试样厚度，材料层数和掺杂等因素对碳团簇型功能材料的微波身性能影响的实验结果。     

带轴向引导磁场自由电子激光的工作参数选择

利用电子能量守恒定律、轨道稳定性条件和静电模稳定性条件,给出了能使轴向引导磁场对增益起放大作用的自由电子激光器件的参数取值范围。     

高效率Be过滤探测器中子非弹性散射谱仪

在中国原子能科学研究院重水堆水平孔道旁,建立了高效率的Be过滤探测器中子非弹性散射谱仪,首次研制了具有宽的接受角(～30°)和聚焦安排的新型Be过滤器,使探测效率提高3倍以上,同时也克服了一般Be过滤谱仪在低能段相干散射的影响.本谱仪还通过具有特殊取向的Ge单色器的不同晶面的自动转向,拓宽了测量的能量范围(10—400meV),并有较好的能量分辨率(4%—9%).在此谱仪上对ZrH_1.6和PdH_0.58的光学振动模以及高Tc超导材料YBa₂ Cu₃ O_6+x的全频谱进行了测试,观察出奇异的结构峰、高频模和反常的散射强度,表明本谱仪不仅效率高而且还具有优良的物理性能,可以在中等通量水平的反应堆上开展广泛的热中子非弹性散射研究.     

烷基磷（膦）酸萃取剂钠盐与非离子表面活性剂AEO_9混合体系胶团的形成和分子间的相互作用

本文研究了烷基磷（膦）酸萃取剂钠盐ＮａＥＨＥＨＰ，ＮａＤＴＭＰＰ，Ｎａ_２（ＭＥＨＰ）与非离子表面活性剂ＡＥＯ_９以不同比例复配后水溶液胶团的形成及分子间的相互作用，结果表明混合胶团的形成使ＣＭＣ大大降低。分子间在胶团中的相互作用强弱为：Ｎａ_２（ＭＥＨＰ）体系＞ＮａＤＴＭＰＰ体系＞ＮａＥＨＥＨＰ体系，分子间在表面层的吸引作用小于同体系分子间在胶团中的相互作用，这一结果有利于混合胶团的形成。     

Ni2L配合物的热稳定性和电化学研究

用金属离子作模板通过N－氧化吡啶－2，6－二甲醛与1，3－丙二胺缩合得到了新型大环水溶性希夫碱金属配合物Ni2LCl6·C2H5OH·10H2O，对其进行了元素分析、红外光谱、电化学及热稳定性能的研究．结果显示：Ni2L配合物的电极反应可以认为是一个双电子传输过程，并且电极过程是一个不可逆过程，求得它的扩散系数为4．07×10－6cm2·s-1．该配合物的稳定性较好，约在563℃配合物发生分解，失去有机基因，生成氧化物．     

A [4+2]-like cycloaddition of methyl methacrylate on Si(100)-2 x 1

The attachment of methyl methacrylate (MMA) on Si(100)-2x1 was investigated using high-resolution electron energy loss spectroscopy (HREELS), X-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), and density functional theory (DFT) calculations. The HREELS spectra of chemisorbed MMA show the disappearance of characteristic vibrations of C=O (1725 cm(-1)) and C(sp(2))-H (3110, 1400, and 962 cm(-1)) coupled with the blue shift of the C=C stretching mode by 34 cm(-1) compared to those of physisorbed molecules. These results clearly demonstrate that both C=C and C=O in MMA directly participate in the interaction with the surface to form a SiCH(2)C(CH(3))=C(OCH(3))OSi species via a [4+2]-like cycloaddition. This binding configuration was further supported by XPS, UPS, and DFT studies.