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81.
Eduardo Rissi Roberto Rivelino Sylvio Canuto 《International journal of quantum chemistry》2003,91(4):575-585
Density functional theory (DFT), using the most common functionals, and ab initio quantum chemistry methods are used to calculate the rotational constants and dipole moments of the astrophysically important molecules HCN, CH3CN, CH3CNH+, HCCCN, and HCCNC. As far as millimeter‐wave spectroscopy is of interest the DFT methods performed well with most functionals, giving results within ±1% of experiments for rotational constants and ±3% for dipole moments. Analyzing the results obtained with all theoretical models, it may be concluded that the Becke's three‐parameter exchange functional and the gradient‐corrected functional of Lee, Yang, and Paar (B3LYP) and Becke's three‐parameter functional with Perdew–Wang correlational functional [B3PW91/6‐31G(d, p)] give the best performances. A detailed analysis of the electron correlation effects shows that HCCCN is more stable than is HCCNC, by 1.16 eV, with important contribution arising from triple excitations. This result is also compared with those obtained with DFT methods. Despite occasional difficulties, DFT with the currently available functionals are of great utility in quickly assessing spectroscopic parameters of astrophysical interest. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003 相似文献
82.
The first-principle was employed to study the six possible models for the Fe3O4(110) surface, namely the AB-terminated surface (AB model), the AB-terminated with FeA vacancy (AB-FeA vac model), the AB-terminated with FeB vacancy (AB-FeB vac model), the B-terminated surface (B model), the B-terminated surface with FeB vacancy (B-FeB vac model) and the B-terminated surface with O vacancy (B-O vac model). The stability, the electronic structure and the magnetic
properties of the six surface models were also calculated. The results predict that the B-O vac model is more stable than
other types of surface models. The half-metallic property remain in the AB and B models, while the other four surface models
exhibit metallic properties. At the same time, the AB, AB-FeA vac, AB-FeB vac, B and the B-FeB vac models have ferrimagnetic properties, while the B-O vac model has antiferromagnetic property.
相似文献
83.
RupingZou AibingYu 《中国颗粒学报》2003,1(1):27-32
The initial forming of fiber blend to high green density, i.e. the packing of fibrous particles, is important to the reinforcement of composite materials. It is very useful to develop a general predictive method for the optimum selection of particle mixtures for the property control of ceramic or composite products. This paper presents such a mathematical model developed on the basis of the similarity analysis between the spherical and non-spherical particle packings and assesses its applicability to the packing of fibrous particles with discrete and/or continuous length distributions. The results indicate that the model can predict this packing system well and hence provide an effective way to solve various packing problems in the composite materials processing. 相似文献
84.
Controllability of Functional Integro-Differential Inclusions with an Unbounded Delay 总被引:1,自引:0,他引:1
In this paper, a sufficient condition is established for the controllability of neutral functional integro-differential inclusions
with an unbounded delay in Banach spaces. The approach used is a fixed-point theorem for condensing maps due to Martelli and
the theory of analytic semigroup of linear operators.
Communicated by F. Zirilli
Research supported by NNSF of China, by the Teaching and Research Award Program for Outstanding Young Teachers in Higher Education
Institutions of the Ministry of Education of China, and by the Qing Lan Talent Engineering Fund QL-05-164 of Lanzhou Jiaotong
University. The authors are grateful to Professor F. Zirilli and two anonymous referees for valuable suggestions improving
this paper. 相似文献
85.
86.
L. J. Yamí n S. E. Blanco J. M. Luco F. H. Ferretti 《Journal of Molecular Structure》1997,390(1-3):209-215
The isomerization mechanism of 2′(OH)chalcone (1) in flavanone (2) was studied. The calculations were performed with the semiempirical method AM1, using totally optimized molecular geometries. A 6-step mechanism including several equilibrium states was proposed. It was concluded that: (a) At the conformational equilibrium of 1 there could be 43.9% of s-cis conformer; (b) The acid dissociation of 1 trans-s-trans is considerable; (c) The EE, ΔHf and net charges show that the rotation of ring A of 1 and the formation of ring C of 2 occurs without greater impairments; (d) Although the keto structure is the most stable one, the enolate of 2 is present in the reaction medium; (e) The conversion of enol of 2 in the keto form would be the limiting step of the analyzed isomerization rate. 相似文献
87.
A multidimensional version of the first Darboux problem is considered for a model second-order degenerating hyperbolic equation. Using the technique of functional spaces with a negative norm, the correct formulation of this problem in the Sobolev weighted space is proved. 相似文献
88.
HL—1装置等离子体密度反馈实验 总被引:1,自引:1,他引:0
本文叙述HL-1装置用反馈脉冲补充送气方式控制等离子体密度的方法及实验结果。给出了在固有的物理实验条件下的最佳反馈方式,实现了对密度的有效控制及反馈。讨论了在不同密度条件下的几种反馈方式及反馈系统尚存在的不足之处。 相似文献
89.
Z. Mukandavire W. Garira C. Chiyaka 《Journal of Mathematical Analysis and Applications》2007,330(2):916-933
A mathematical model for HIV/AIDS with explicit incubation period is presented as a system of discrete time delay differential equations and its important mathematical features are analysed. The disease-free and endemic equilibria are found and their local stability investigated. We use the Lyapunov functional approach to show the global stability of the endemic equilibrium. Qualitative analysis of the model including positivity and boundedness of solutions, and persistence are also presented. The HIV/AIDS model is numerically analysed to asses the effects of incubation period on the dynamics of HIV/AIDS and the demographic impact of the epidemic using the demographic and epidemiological parameters for Zimbabwe. 相似文献
90.
运用多种密度泛函理论 (DFT)和从头算 (abinitio)方法研究了草酰胺顺、反异构体的分子几何构型 ,结果表明Beck88交换函数与LYP非局域相关函数形成杂化的DFT方法B3LYP与MP2方法计算结果比较吻合。在此基础上选择B3LYP方法对草酰胺分子电子结构、红外光谱和前线分子轨道组成进行了系统研究 ;与实验事实对比分析了气态草酰胺分子中配位原子的反应活性 相似文献