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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.
83.
Charge density fluctuation of low frequency in a dusty plasma 总被引:2,自引:0,他引:2
The charge density fluctuation of low frequency in a dusty plasma, which is derived from the longitudinal dielectric permittivity
of the dusty plasma, has been studied by kinetic theory. The results show that theP value, which describes the relative charge density on the dust in the plasma, and the charging frequency of a dust particle
Ω
c
, which describes the ratio of charge changing of the dust particles, determine the character of the charge density fluctuation
of low frequency. For a dusty plasma ofP≪1, when the charging frequency Ω
c
, is much smaller than the dusty plasma frequency ωd, there is a strong charge density fluctuation which is of character of dust acoustic eigenwave. For a dusty plasma ofP≫1, when the frequency Ω
c
, is much larger than ω
d
there are weaker fluctuations with a wide spectrum. The results have been applied to the ionosphere and the range of radius
and density of dust particles is found, where a strong charge density fluctuation of low frequency should exist. 相似文献
84.
对数似然比与整值随机变量序列的一类强律 总被引:2,自引:0,他引:2
本文引进对数似然比作为整值随机变量序列相对于服从几何分布的独立随机变量序列的偏差的一种度量,并通过限制对数似然比给出了样本空间的一个子集.在此子集上得到了一类用不等式表示的强律,其中包含整值随机变量序列与相对熵密度及几何分布的熵函数有关的若干极限性质. 相似文献
85.
Keith B. Oldham 《Journal of Solid State Electrochemistry》1997,1(1):36-44
This study concerns an infinite plane whose smoothness is marred by a single defect: either a groove or a ridge. The blemished
plane serves as an electrode supporting a diffusion-controlled steady-state process. By using a convenient coordinate transformation,
the local current density at all points on the surface is determined exactly. The results are found to confirm intuitive expectations.
Thus, compared with normal values on the plane remote from a groove, the electron transfer rate is diminished within the groove
but enhanced along its margins. Similarly, an abnormally large transfer rate is encountered high on the ridge but the rate
is subnormal on its lower flanks. The total current is demonstrated to be unchanged by the presence of the blemish.
Received: 27 September 1996 / Accepted: 11 March 1997 相似文献
86.
B. V. Derjaguin 《Progress in Surface Science》1992,40(1-4):240-251
A review is presented about research on surface forces and surface interactions conducted over the past half-century, with some emphasis on the pioneering contributions of the Department of Surface Phenomena at the Institute of Physical Chemistry of the USSR Academy of Sciences. 相似文献
87.
关于非齐次m阶马氏信源的渐近均分割性 总被引:4,自引:0,他引:4
本文研究非齐次m阶马氏信源的渐近均分割性,首先我们得到关于此种信源m 1元函数的一类强极限定理,作为推论,得到关于任意非齐次m阶马氏信源状态和熵密度的几个极限定理,最后得到一类非齐次m阶马氏信源的渐近均分割性。 相似文献
88.
89.
Jerzy Cioslowski 《Theoretical chemistry accounts》1992,81(4-5):319-327
Summary A new index, called the differential density matrix overlap (DDMO), is proposed for assessment of the electron correlation effects in atoms and molecules. DDMO can be easily calculated as the negative value of the correlation energy derivative with respect to the relative position of the occupied and virtual orbitals. DDMO is transparent to physical interpretation. It can serve as a tool for analyzing the accuracy of approximate electron correlation methods and the validity of the Hartree-Fock wavefunction as the zeroth-order approximation. The properties of DDMO are discussed using test calculations on 11 atoms and molecules as an example. 相似文献
90.
On the properties of solutions to the Goursat-Darboux problem with boundary and distributed controls
N. I. Pogodaev 《Siberian Mathematical Journal》2007,48(5):897-912
We consider a control system described by the Goursat-Darboux equation. The system is controlled by distributed and boundary controls. The controls are subject to the constraints given as multivalued mappings with closed, possibly nonconvex, values depending on the phase variable. Alongside the initial constraints, we consider the convexified constraints and the constraints whose values are the extreme points of the convexified constraints. We study the questions of existence of solutions and establish connections between the solutions under various constraints. 相似文献