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排序方式: 共有106条查询结果,搜索用时 31 毫秒
1.
Rajkumar P. Diwakar K. Subadevi R. Gnanamuthu R. M. Wang Fu-Ming Liu Wei-Ren Sivakumar M. 《Journal of Solid State Electrochemistry》2021,25(3):939-948
Journal of Solid State Electrochemistry - The “shuttle effect” of polysulfides is a serious issue, resulting in a decrease in the life-cycle of lithium-sulfur (Li-S) batteries. To... 相似文献
2.
High-level ab initio calculations are carried out to study the relative stability of the two hydrogen bonded structures of water-hydrogen sulfide complex, one with water as the proton donor (A) and the other with hydrogen sulfide as the proton donor (B). The results show that structure A is considerably more stable than B at the correlated level, which is in contrast with previous results obtained from Hartree-Fock calculations. 相似文献
3.
(Nd1-xYx)3Fe27.31Ti1.69化合物的结构与磁性研究 总被引:2,自引:0,他引:2
制备了(Nd1-xYx)3Fe27.31Ti1.69(0≤x≤0.6)系列化合物,通过X射线衍射和磁性测量等手段研究了它们的结构和磁性.这些化合物均为Nd3(Fe,Ti)29型结构,A2/m空间群.化合物晶胞体积随Y含量增加而单调减少,居里温度Tc随Y含量增加略有降低,说明化合物的居里温度主要由Fe-Fe之间的交换相互作用所决定.温度为5K时,饱和磁化强度Ms随Y含量的增加而单调降低,与一个简单的稀释模型预期结果一致.所得化合物在低温下均发生自旋重取向,自旋重取向温度Tsr随Y含量增加而单调降低,从x=0时的232K减小到x=0.6时的121K.基于磁晶各向异性的研究结果确定了所得化合物的自旋相图. 相似文献
4.
Seong J Rohrbacher A Li ZR Janda KC Tao FM Spiegelman F Halberstadt N 《The Journal of chemical physics》2004,120(16):7456-7463
The potential energy surface of He2Ne+ has been reinvestigated using a combination of ab initio and diatomics-in-molecule (DIM) calculations. In contrast to the reports of two recent studies the ion is found to have an asymmetric linear He-Ne-He structure, with no barrier to formation from the separated atoms on the ground-state surface. The He-Ne+ bond lengths at the potential minimum are 1.51 and 1.81 A, and the total bonding energy is 0.717 eV. Comparing the He2Ne+ energy to that of HeNe+, the bonding energy for the second helium atom is 0.06 eV, about 10% of that of the first He atom. The saddle point between the two equivalent minima is a symmetric structure, 0.0074 eV above the potential minimum. A symmetric geometry becomes the overall potential minimum if the 2s hole on the Ne is excluded from the reference states of a multireference configuration interaction calculation. A DIM potential was created for the HenNe+ family of ions. The DIM potential is consistent with the asymmetric He2Ne+ ion serving as a core; it predicts a slightly more asymmetric geometry than the ab initio results. Additional helium atoms form five-membered rings around the bonds of the core ion to fill the first shell and then add to the ends of the cluster. The asymmetric core ion and the highly compact structure help to account for the lack of apparent shell structure in the mass spectrometry of HenNe+ clusters. Finally, we recommend that the value De=0.63+/-0.04 eV be adopted for the ground state of HeNe+. 相似文献
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7.
265Bh(Z=107)同位素的首次观测 总被引:1,自引:0,他引:1
在兰州的重离子加速器上用26Mg离子束轰击243Am靶,产生了新同位素265Bh.通过观测新同位素265Bh和它的已知子核261Db和257Lr之间的α衰变的关联,实现了对新核素的鉴别.实验中使用了一套新建立的具有数个探测器对的转轮收集探测系统.将该系统用于特殊的母–子核搜索模式,从而大大减少了本底.共测得了8个265Bh的α衰变关联事件;同时4个已知核264Bh的衰变关联事件也被鉴别出来.实验测得265Bh的α衰变能量为(9.24±0.05)MeV,半衰期为0.94+0.70–0.31s. 相似文献
8.
本文通过数值求解动量空间的三维含时薛定谔方程, 研究了原子高激发态在高频激光脉冲作用下, 在电离阈值附近的光电子能谱和两维动量角分布. 研究结果表明: 在该能量范围内, 单光子电离过程的贡献是最主要的. 体系初态的主量子数可以由光电子能谱峰值的位置来确定; 体系初态的角量子数可以通过光电子的两维动量角度分布确定. 在比较宽泛的参数范围内, 这一规律不随入射激光的强度和脉冲时间宽度的改变而改变, 因此原则上可以利用它对原子的初态进行识别. 此外, 还研究了体系的初态为相干叠加态, 光电子动量谱随着叠加态相对相位的变化规律.
关键词:
阈上电离
激发态
高频激光脉冲
两维动量角度分布 相似文献
9.
This study examines the initial oxidation routes of the three major reduced sulfur compounds (CH(3)SH, CH(3)SCH(3), and CH(3)SSCH(3)) by the nitrate radical using density functional and ab initio methods. Stationary points along each reaction pathway are examined using different levels of theory and basis sets to ensure the convergence of the results. Kinetics calculations follow on the determined reaction pathways to obtain the rate constants. This study shows that sulfur compounds exhibit a general trend of hydrogen abstraction following the formation of an initial sulfur-nitrate complex. The results are in agreement with experimental work on CH(3)SCH(3) and CH(3)SH, while refuting a proposal of several previous studies that oxygen addition is the dominant oxidation pathway in the case of CH(3)SSCH(3). The rate constants obtained from kinetics calculations are consistent with experimental findings and exhibit negative temperature dependence. Overall, this study confirms the importance of nitrate in the oxidation of reduced sulfur compounds in the atmosphere. 相似文献
10.
Density functional theory calculations were performed to obtain the structures, vertical electron affinities, and adiabatic affinities of 15 polychlorinated dibenzo-p-dioxins (PCDDs), including several extremely toxic congeners. A three-parameter hybrid density functional, B3LYP, was utilized with two different basis sets, 6-311G(d,p) and 6-311+G(2d,2p). The optimized structures of all PCDDs under consideration were planar, while all corresponding anions attained nonplanar geometries. One of the C-Cl bonds on each PCDD anion was considerably elongated, and the dechlorination of PCDDs occurred as the departing chlorine bent off the aromatic ring plane for effective pi-sigma orbital mixing. The characteristic electron energy-dependent regioselective chloride ion loss channels for 1,2,3,7,8-pentaCDD were elucidated by transition-state theory calculations. The relative low-energy barrier for the dechlorination of 1,2,3,7,8-pentaCDD indicated the high likelihood of obtaining reductive dechlorination (RD) products that are more toxic than the parent species. The calculated vertical electron affinities of PCDDs are consistent with the available experimental attachment energies, and the positive adiabatic electron affinities suggest that PCDDs may act as electron acceptors in living cells. 相似文献