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Co对Ni(OH)2电极中质子扩散行为的研究 总被引:2,自引:0,他引:2
本文采用恒电位阶跃,循环伏安及恒电流放电池,考察含Co量0%-53%的Ni(OH)2电极充电过程中质子的扩散系数:充电过程该值为10^-9-10^-10cm^2/s,放电过程则为10^-11cm^2/s.数据处理时对文献中有关公式进行了修正。 相似文献
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Density Functional Theory (DFT) studies on the ground states (2A'2) of NO3 radical and on the ground state (1A1') and the first triplet state (3E") of NO3 cation provide an unambiguous prediction about their geometrical structure-, the ground states of both NO3 radical and NO3 cation have D3h symmetry and the geometrical configuration of the first triplet state 3E" of NO3 cation has C2v symmetry. It is shown that as far as the ionization energy calculations on NO, radical are concerned, the results are only slightly different, no mater that gradient corrections of the exchange-correlation energy are included during self-consistent iterations or they are included as perturbations after the self-consistent iterations. 相似文献
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The electronic and molecular structures of the monomer and dimer of trimethylalu-minium have been studied using density functional theory and ab initio MP2 method. The optimized geometry of the monomer Al(CH3)3 is of C3h symmetry, whereas that of the dimer [A1(CH3)3]2 contains a carbon-bridged four-membered ring structure with C2h symmetry. The hydrogen-bridged six-membered ring structure is found to be unstable. The calculated dimerization energy for the four-membered ring structure is 78 kJ/mol, in close proximity to the experimental value of 85.27 kJ/mol. 相似文献
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采用微波消解-火焰原子吸收光谱法测定秦岭山区2种金粟兰属药用植物银线草和多穗金粟兰中铁、锌、铜、锰、钙、镁、钠、钾的含量。结果显示:银线草和多穗金粟兰中含有丰富的宏量和微量元素,银线草中所测元素含量依次为KCaNaMgFeZnMnCu,多穗金粟兰为KCaMgNaFeMnZnCu;所测得的8种元素中,银线草中的含量均高于多穗金粟兰,加标回收率在95.7%—108.2%之间,相对标准偏差(RSD)均小于5%。该方法简便、快捷、灵敏、准确,为探讨微量元素与银线草和多穗金粟兰的药效关系及进一步开发利用提供了理论依据。 相似文献
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The dynamical properties on reaction path (IRC) in internal coordinates have been obtained, which in. clude ω_K (frequencies orthogonal to IRC), L_K (vibrational modes), B_(KF) (coupling constants between the IRC and vibra tions orthogonal to it), B_(KL) (coupling constants between every two vibrations orthogonal to IRC). A set of theory of teac. tion path in molecular internal coordinates has been also constructed. The dynamical properties, including ω_K, B_(KF) B_(KL) of the reaction H~1O~2H~3 H~4→H~1O~2 H~3H~4 have been calculated, which explicitly explain the interaction, chang ing trend and contribution of each chemical bond (including bond angle) in the reaction. 相似文献
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The molecular constants of selected diatomic lanthanide compounds (LaH, LaO, LaF, EuH, EuO, EuF, EuS, GdO, GdF, GdH, YbH, YbO, YbF, YbS, LuH, LuO and LuF) have been calculated by using relativistic small-core pseudopotentials and optimized (14s13p10d8f6g)/ [6s6p5d4f3g] valence basis sets. The results are in good agreement with available experimental data, with exception of YbO and LuF. The reasons for the discrepancies in case of YbO are due to a complicated mixing of configurations in the ground state, whereas in case of LuF the binding energy estimated by experimentalists appears to be too low. 相似文献