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41.
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
42.
Laser gas-assisted material processing finds wide application in industry. The modelling of heating, elastic response of the substrate material, and the wave analysis gives insight into the laser workpiece interaction. In the present study, laser gas-assisted heating of steel is considered. The normal component of the thermal stress is taken as the source of load for the flexural wave generation in the material. The flexural wave generated is simulated and the wave characteristics are analyzed at four locations at the workpiece surface. The numerical scheme employing a control volume approach is introduced when solving the governing equations of flow and heat transfer while finite element and spectran element methods are used when solving the stress and wave equations. It is found that the normal component of the stress is tensile. The dispersion effect of the workpiece material, interference of the reflected beam, and partial overlapping of second mode of the travelling wave enable to identify a unique pattern in the travelling wave in the substrate. 相似文献
43.
Youssef Saab 《Journal of Heuristics》1997,3(3):207-224
A heuristic optimization methodology, Dynamic Contraction (DC), is introduced as an approach for solving a wide variety of hard combinatorial problems. Contraction is an operation that maps an instance of a problem to a smaller instance of the same problem. DC is an iterative improvement strategy that relies on contraction as a mechanism for escaping local minima. As a byproduct of contraction, efficiency is improved due to a reduction of problem size. Effectiveness of DC is shown through simple applications to two classical combinatorial problems: The graph bisection problem and the traveling salesman problem. 相似文献
44.
45.
本文针对高压陡脉冲测量过程中由于对地电容引起的波形畸变,介绍了一种电感补偿方法,这种补偿回路简便、可靠,可使测量系统的方波响应得到明显的改善。 相似文献
46.
A finite volume solver for the 2D depth‐integrated harmonic hyperbolic formulation of the mild‐slope equation for wave propagation is presented and discussed. The solver is implemented on unstructured triangular meshes and the solution methodology is based upon a Godunov‐type second‐order finite volume scheme, whereby the numerical fluxes are computed using Roe's flux function. The eigensystem of the mild‐slope equations is derived and used for the construction of Roe's matrix. A formulation that updates the unknown variables in time implicitly is presented, which produces a more accurate and reliable scheme than hitherto available. Boundary conditions for different types of boundaries are also derived. The agreement of the computed results with analytical results for a range of wave propagation/transformation problems is very good, and the model is found to be virtually paraxiality‐free. Copyright © 2003 John Wiley & Sons, Ltd. 相似文献
47.
48.
This paper seeks to solve the difficult nonlinear problem in financial markets on the complex system theory and the nonlinear
dynamics principle, with the data-model-concept-practice issue-oriented reconstruction of the phase space by the high frequency
trade data. In theory, we have achieved the differentiable manifold geometry configuration, discovered the Yang-Mills functional
in financial markets, obtained a meaningful conserved quantity through corresponding space-time non-Abel localization gauge
symmetry transformation, and derived the financial solitons, which shows that there is a strict symmetry between manifold
fiber bundle and guage field in financial markets. In practical applications of financial markets, we have repeatedly carried
out experimental tests in a fluctuant evolvement, directly simulating and validating the existence of solitons by researching
the price fluctuations (society phenomena) using the same methods and criterion as in natural science and in actual trade
to test the stock Guangzhou Proprietary and the futures Fuel Oil in China. The results demonstrate that the financial solitons
discovered indicates that there is a kind of new substance and form of energy existing in financial trade markets, which likely
indicates a new science paradigm in the economy and society domains beyond physics.
相似文献
49.
Arman Melkumyan 《Zeitschrift für Angewandte Mathematik und Physik (ZAMP)》2007,58(2):330-349
The problem of electric and acoustic waves diffraction by a half-plane crack in a transversal isotropic piezoelectric medium
is investigated. The crack is assumed to be electric permeable and free of tractions. The so-called “quasi-hyperbolic approximation”
[15] is adopted. Applying Laplace transformations and Wiener–Hopf technique a closed form solution is obtained. By the means
of Cagniard–de Hoop method a detailed dynamic full electroacoustic wavefield’s investigation is conducted. Mode conversion
between electric and acoustic waves, effect of electroacoustic head wave, Bleustein–Gulyaev surface wave and the wavefield
structure depending on the type of the incident wave (acoustic or electric) and its angle of incidence are analyzed in details.
The dynamic field intensity factors at the crack tip depending on the angle of incidence and on time are derived explicitly.
Numerical analysis is presented. 相似文献
50.
We obtain asymptotic lower bounds for the spectral function of the Laplacian and for the remainder in local Weyl’s law on
manifolds. In the negatively curved case, thermodynamic formalism is applied to improve the estimates. Key ingredients of
the proof include the wave equation parametrix, a pretrace formula and the Dirichlet box principle. Our results develop and
extend the unpublished thesis of A. Karnaukh [Ka].
The first author was supported by NSERC, FQRNT, Alfred P. Sloan Foundation Fellowship and Dawson Fellowship. The second author
was supported by NSERC and FQRNT.
Received: April 2006 Revision: October 2006 Accepted: October 2006 相似文献