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61.
62.
We have generalized the coherent potential approximation (CPA) of Tripathi and Behera to the case of ann-component alloy. It is seen that then-component CPA density of states reproduces the binary, ternary quartenary alloys etc when the appropriate limits are adopted. 相似文献
63.
用密度泛函B3LYP/6-311++G(d,p)方法和相对论有效实势(Lanl2dz基组)对VOn±(n=0,1,2)分子离子的势能函数及光谱常数进行了分析. 结果表明它们都能稳定存在, 其基态电子状态分别是:4Σ(VO2-), 3Σ(VO-), 4Σ(VO), 3Σ(VO+)和2Σ(VO2+). 其中VO2-和VO2+的势能函数曲线呈“火山口”型, 属于亚稳态分子离子. 用七参数Murell-Sorbie势拟合VO2-和VO2+分子亚稳态双原子分子离子势能函数, 发现其拟合曲线与势能函数曲线符合得很好. 同时,讨论了电荷对势能函数和能级的影响.
关键词:
分子离子
密度泛函理论
势能函数
能级 相似文献
64.
We consider a two-dimensional Coulomb gas of positive and negative pointlike unit charges interacting via a logarithmic potential. The density (rather than the charge) correlation functions are studied. In the bulk, the form-factor theory of an equivalent sine-Gordon model is used to determine the density correlation length. At the surface of a rectilinear plain wall, the universality of the asymptotic behavior of the density correlations is suggested. A scaling analysis implies a local form of the compressibility sum rule near a hard wall. A symmetry of the Coulomb system with respect to the Möbius conformal transformation, which induces a gravitational source acting on the particle density, is established. Among the consequences, a universal term of the finite-size expansion of the grand potential is derived exactly for a disk geometry of the confining domain. 相似文献
65.
Non-Markovian Brownian motion in a periodic potential is studied by means of an electronic analogue simulator. Velocity spectra, the Fourier transforms of velocity autocorrelation functions, are obtained for three types of random force, that is, a white noise, an Ornstein—Uhlenbeck process, and a quasimonochromatic noise. The analogue results are in good agreement both with theoretical ones calculated with the use of a matrix-continued-fraction method, and with the results of digital simulations. An unexpected extra peak in the velocity spectrum is observed for Ornstein-Uhlenbeck noise with large correlation time. The peak is attributed to a slow oscillatory motion of the Brownian particle as it moves back and forth over several lattice spaces. Its relationship to an approximate Langevin equation is discussed. 相似文献
66.
Kamil Walczak 《Central European Journal of Physics》2006,4(1):8-19
The rate-equation approach is used to describe sequential tunneling through a molecular junction in the Coulomb blockade regime.
Such device is composed of molecular quantum dot (with discrete energy levels) coupled with two metallic electrodes via potential
barriers. Based on this model, we calculate nonlinear transport characteristics (conductance-voltage and current-voltage dependences)
and compare them with the results obtained within a self-consistent field approach. It is shown that the shape of transport
characteristics is determined by the combined effect of the electronic structure of molecular quantum dots and by the Coulomb
blockade. In particular, the following phenomena are discussed in detail: the suppression of the current at higher voltages,
the charging-induced rectification effect, the charging-generated changes of conductance gap and the temperature-induced as
well as broadening-generated smoothing of current steps. 相似文献
67.
用高密度等离子体模型可以计算出一整套输运参数,并且在很宽的等离子体温度和密度范围内有合理的精度,可广泛应用于Z箍缩等离子体、激光聚变和磁约束聚变等领域,并将这个模型计算出的各种输运参数拟合成了实用的公式。 相似文献
68.
Alignment of photon-induced L3 vacancies is studied in rare earth and highZ elements at energies of experimental interest, near thresholds to 60 keV, under nonrelativistic dipole approximation. Numerical
calculations of the matrix element are undertaken to produce theoretical data for comparison with the experimental findings.
The A2 values being s>0.1 at photoelectron energies <20 keV are certainly higher than 5–8% uncertainties quoted in experimental
results. Present findings are from a very basic model, hydrogen-like and can further be treated as reference to observe the
impact of screening, relativistic, multipole and retardation corrections to the model 相似文献
69.
In this paper we outline a new particle-mesh method for rapidly rotating shallow water flows based on a set of regularized equations of motion. The time-stepping method uses an operator splitting of the equations into an Eulerian gravity wave part and a Lagrangian advection part. An essential ingredient is the advection of absolute vorticity by means of translated radial basis functions. We show that this implies exact conservation of enstrophy. The method is tested on two model problems based on the qualitative features of the solutions obtained (i.e., dispersion or smoothness of potential vorticity contours) as well as on the increase in mean divergence level. 相似文献
70.
G. Michałek B.R. Bułka 《The European Physical Journal B - Condensed Matter and Complex Systems》2002,28(1):121-128
The currents and their fluctuations in two capacitively coupled single electron transistors are determined in the limit of
sequential tunnelling. Our considerations are restricted to the case when the islands (dots) of the transistors are atomic-sized,
which means each of them has only one single electronic level available for the tunnelling processes. The Coulomb interactions
of accumulated charges on the both single electron transistors lead to the effect of the negative differential resistance.
An enhancement of the current shot-noise was also found. Spectral decomposition analysis indicated the two main contributions
to the shot-noise: low- and high-frequency fluctuations. It was found that the low frequency fluctuations (polarization noise)
are responsible for a strong enhancement of the current noise.
Received 9 October 2001 / Received in final form 8 March 2002 Published online 9 July 2002 相似文献