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排序方式: 共有1806条查询结果,搜索用时 31 毫秒
21.
六十年代后期,在Hartree-Fock-Slater法的基础上,提出了Xα法[1].用于原子结构计算的Xα法与HF(Hartree-Fock)法的主要区别在于:用简单的统计平均交换势替代了HF法中计算最为困难的电子交换势,从而在保持较高理论严谨性和计算精确度的同时,大大减少了计算工作量,近年来获得了广泛的应用.我们尝试用经过适当修改的Xα方法,计算原子参数,解决分子结构中的某些问题.用原子参数解决分子问题,历来是化学和物理工作者常用的方法.本工作的意图是引入一个比HF法简单的容易在微机上实现的某种表现原子参数的计算方法,提供… 相似文献
22.
Zhanglin Liu Dong Tian Fei Shen Lulu Long Yanzong Zhang Gang Yang Yongmei Zeng Jing Zhang Jinsong He Ying Zhu Shihuai Deng 《中国化学快报》1990,30(12):2221-2224
Four distinct biochars were employed to remove three typical pollutants, meanwhile, path analysis, a multi-statistical regression method, was performed to elucidate the dominant factors of biochar adsorption. This work can provide a new insight to prepare a targeted biochar as adsorbents. 相似文献
23.
K. Rossmanith 《Monatshefte für Chemie / Chemical Monthly》1995,126(5):543-547
Summary The Separation Factors for Pr/La, Nd/Pr, and Sm/Nd, characterizing the crystallization of ammonium and magnesium double nitrates under practical conditions, were determined analytically and are discussed. They confirm that La and Pr can be separated better by fractional crystallization of ammonium double nitrates, whereas in the presence of Sm the magnesium double nitrates are preferable. 相似文献
24.
25.
L. Montrucchio 《Journal of Optimization Theory and Applications》1994,80(3):385-406
We study the relationship between the dynamical complexity of optimal paths and the discount factor in general infinite-horizon discrete-time concave problems. Given a dynamic systemx
t+1=h(x
t
), defined on the state space, we find two discount factors 0 < * ** < 1 having the following properties. For any fixed discount factor 0 < < *, the dynamic system is the solution to some concave problem. For any discount factor ** < < 1, the dynamic system is not the solution to any strongly concave problem. We prove that the upper bound ** is a decreasing function of the topological entropy of the dynamic system. Different upper bounds are also discussed.This research was partially supported by MURST, National Group on Nonlinear dynamics in Economics and Social Sciences. The author would like to thank two anonymous referees for helpful comments and suggestions. 相似文献
26.
Franck-Condon factor distributions for bound-to-continuum transitions of one-dimensional vibrational states are calculated
by a) using numerical integration, b) employing a finite number of square integrable harmonic oscillator functions. The methods
are generally applicable to any kind of bound or repulsive potential involved. Results are presented and compared to model
potential calculations previously reported by Krüger [1]. 相似文献
27.
Jian-binSong Min-qiaoRen Qing-yongChen Shu-yunWang Qing-xiangZhao Hong-fangZhang 莫志深 《高分子科学》2004,(5):491-496
Based on the X-ray scattering intensity theory and using the approximate expression for the atomic scattering factor, the correction factors for three crystalline peaks and an amorphous peak of Nylon 1212 were calculated and the formula of degree of crystallinity of Nylon 1212 was derived by a graphic multipeak resolution method. The degree of crystallinity calculated from the WAXD method is compatible with those obtained by density and calorimetry methods. 相似文献
28.
将线性三原子分子离子CS2+的对称伸缩振动简化为SC和S之间的简谐振动, 用谐振子的势能曲线和波函数对CS2+分子离子 C2Σg+和 B2Σu+电子态(对称伸缩)振动能级间跃迁的Franck-Condon因子进行了计算, 得到的结果与 C2Σg+←B2Σu+跃迁的光解离谱实验强度进行了比较, 对前人给出的分子数据(转动常数、分子平衡核间距)进行了验证和分析, 讨论了经由 C2Σg+←B2Σu+电子态振动能级间跃迁的光解离机理. 相似文献
29.
Maria Atanassova Victoria Lachkova Nikolay Vassilev Sabi Varbanov Ivan Dukov 《Journal of inclusion phenomena and macrocyclic chemistry》2007,58(1-2):173-179
The synergistic solvent extraction of five selected lanthanoid ions (La3+, Nd3+, Eu3+, Ho3+ and Lu3+) with a 4-benzoyl-3-methyl-1-phenyl-5-pyrazolone(HP) and the 5,11,17,23-tert-butyl-25,26,27,28-tetrakis(dimethylphosphinoylmethoxy)calix[4]arene, (S) in CHCl3 has been studied. It was found that in presence of this phosphorus-containing calix[4]arene the lanthanoids have been extracted
as LnP3 · S. On the basis of the experimental data, the values of the equilibrium constants have been calculated. The influence of
the synergistic agent on the extraction process has been discussed. A synergistic effect of almost three orders of magnitude
occurs in the extraction of Ln(III) with mixture of HP and S. The values of the separation factors (S.F.) between the adjacent
elements have been evaluated.
On the basis of the IR and NMR spectra the stoichiometry and the structure of the solid complexes of Eu(III) with HP and Eu(III)
with HP and S were proposed. 相似文献
30.