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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.
关于非线性Pochhammer-Chree方程的解 总被引:7,自引:0,他引:7
本文研究了弹性杆纵向形变方程:u_(tt)—u_(ttxx)—u_(xx)—(1/3)(u~3)xx=0的椭圆余弦波解,并用Adomian分解法,求出了其初边值问题解. 相似文献
83.
Yi Zhan 《应用数学学报(英文版)》1997,13(3):235-242
In [1] we construct a unique bounded Hölder continuous viscosity solution for the nonlinear PDEs with the evolutionp-Laplacian equation and its anisotropic version as typical examples. In this part, we investigate the Lipschitz continuity of the free boundary of viscosity solution and its asymptotic spherical symmetricity, however, this result does not include the anisotropic case.This research is supported by the National Natural Sciences Foundation of China. 相似文献
84.
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
85.
A. I. Vanin 《Journal of Applied Spectroscopy》1997,64(2):242-245
Light scattering by groups of spherical particles is considered. It is shown that the structure of the groups and their orientational
distribution can be judged from the spectrum and polarization of the scattered light.
Syktyvkar State University, 55, Oktyabr'skii Ave., Syktyvkar, 167001, Russia. Translated from Zhurnal Prikladnoi Spektroskopii,
Vol. 64, No. 2, pp. 228–231, March–April, 1997. 相似文献
86.
87.
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
88.
Jian-Bo Jin Zheng-Biao Ouyang Chun-Rong Qiu Xiao-Ping Liang Hui-Bo Zhang Li Hu Shi-Chang Zhang 《International Journal of Infrared and Millimeter Waves》2003,24(1):35-41
A coaxial-cavity cyclotron resonance maser (CRM) oscillator with tapered guide magnetic field is proposed. It is shown that the transmission quality can be improved by tapering the guide magnetic field. Simulation indicates that the efficiency of a millimeter-wave gyrotron oscillator may be reached up to 38.7% by optimizing the tapered magnetic field. 相似文献
89.
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
90.