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91.
92.
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
93.
R. S. Srivastava 《Zeitschrift für Angewandte Mathematik und Physik (ZAMP)》2007,58(5):832-842
The diffraction of normal shock with yawed wedges of small angles have been considered in this paper. Vorticity distribution
of the fluid particle over the diffracted shock has been determined for several Mach numbers of the shock wave. The Mach reflection
effects have also been investigated when the bend is concave to the flow. 相似文献
94.
应用电磁线路中涨落耗散理论,推导了不同温度均匀二半空间接触后产生辐射场密度的公式。将此公式近似展开后,即得Grover和Urtiew所获得的表示式,不过多了一松弛项,该项如用非富里叶热传导理论推导,也是存在的。该结果和实验结果一致,不过这里的松驰时间可以应用介质性质进行计算。 相似文献
95.
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
96.
Emulsions of perfluorotributylamine (FTBA) and perflubron were evaluated for their utility in 19F echo planar imaging. Fluorine images of the emulsions were obtained in a phantom and two mice that had been predosed. Both agents, but particularly perflubron, show potential for fluorine echo planar studies because of the long spin-spin relaxation times of the CF3 resonances. High resolution thin slice images obtained in as little as 26.6 ms are presented. 相似文献
97.
THENBELCANDNWELCCLASSESOFLIFEDISTRIBUTIONS¥CAOJINHUA;WANGYUEDONG(InstituteofAppliedMathematics,ChineseAcademyofScience,Beijin... 相似文献
98.
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
99.
100.
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