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61.
C. David Levermore 《Journal of statistical physics》1996,83(5-6):1021-1065
This paper presents a systematicnonperturbative derivation of a hierarchy of closed systems of moment equations corresponding to any classical kinetic theory. The first member of the hierarchy is the Euler system, which is based on Maxwellian velocity distributions, while the second member is based on nonisotropic Gaussian velocity distributions. The closure proceeds in two steps. The first ensures that every member of the hierarchy is hyperbolic, has an entropy, and formally recovers the Euler limit. The second involves modifying the collisional terms so that members of the hierarchy beyound the second also recover the correct Navier-Stokes behavior. This is achieved through the introduction of a generalization of the BGK collision operator. The simplest such system in three spatial dimensions is a 14-moment closure, which also recovers the behavior of the Grad 13-moment system when the velocity distributions lie near local Maxwellians. The closure procedure can be applied to a general class of kinetic theories. 相似文献
62.
白藜芦醇分子的转动惯量和电偶极矩 总被引:4,自引:0,他引:4
通过分子轨道理论和杂化轨道理论推断出较稳定的白藜芦醇分子是平面型分子,然后根据白藜芦醇分子结构特点计算了该化合物的一种稳定异构体的转动惯量,用矢量合成法计算了其电偶极矩,为微波辅助白藜芦醇萃取理论研究提供转动惯量和电偶极矩的数据. 相似文献
63.
Fabio E. Penotti 《International journal of quantum chemistry》2006,106(5):1153-1159
Nonorthogonal single‐configuration and multiconfiguration ab initio calculations are carried out on the BeH2 molecule in its equilibrium (D∞h) geometry, using a highly optimized even‐tempered Slater‐type orbital (STO) basis set. The results are used as a basis for a discussion of the electronic structure of the molecule in modern‐VB terms. A value of Re = 1.329 Å is obtained. Values are also obtained for the symmetric‐stretch harmonic frequency (2053 cm?1), electric quadrupole moment (?5.60 Buckingham), and nuclear quadrupole coupling constants (?3.59 MHz for 9Be and 0.0915 MHz for 2H). © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 相似文献
64.
Solid-state 2H NMR spectroscopy is a well-established and versatile method to study molecular orientation and dynamics in selectively deuterated samples. Herein, we introduce a 2D 2H double-quantum (DQ) NMR experiment performed under fast magic-angle spinning with a slight offset of the magic angle (OMAS). The experiment combines 2H chemical-shift resolution with DQ-filtered quasistatic 2H line shapes. In this way, it is possible to separate 2H resonances and to independently determine 2H quadrupole couplings at multiple sites. While 2H chemical shifts are resolved in the 2H DQ dimension, the quadrupole parameters can be obtained from characteristic line shapes which are reintroduced in the second dimension by the magic-angle offset. The 2D 2H DQ OMAS experiment is demonstrated on L-histidine which was deuterated at multiple sites by recrystallisation from D2O. 相似文献
65.
Pure X-ray diffraction profiles have been analysed for polyamide 1010 and PA1010--BMI system by means of multipeak fitting resolution of X-ray diffraction.The methods ofvariance and fourth moment have been applied to determine the particle size and strainvalues for theparacrystalline materials.The results indicated that both variance and fourthmoment of X-ray diffraction line profile yielded approximately the same values of theparticle size and the strain.The particle sizes of(100)reflection have been found todecrease with increasing BMI content,whereas the strain values increased. 相似文献
66.
本文用三级相互作用近似理论导出了高分子链末端距的四次矩的计算公式。计算聚亚甲基链的末端距四次矩,并同二级相互作用的结果进行了比较。对于聚亚甲基链,三级相互作用近似的四次矩小于二级相互作用近似的四次矩。 相似文献
67.
The analytical performance of a glow discharge quadrupole mass spectrometer is demonstrated using sintered tungsten as an example. The inherent problem of molecular interferences in glow discharge mass Spectrometry has been considerably reduced using neon as a complementing discharge gas. Particular attention has been paid to time dependences. Analytical figures of merit are presented. 相似文献
68.
A quadrupole mass analyzer was used to detect the neutral products extracted downstream from a CF4/O2 RF discharge at 80 mtorr. mtorr. Stable discharge products were investigated as a junction of plasma power, residence time, oxygen concentration, and plasma voltage standing-wave ratio. In general, as plasma power increased from 10 to 200 W, production of CO increased while the measured mole fractions of CO2 and COF2 stabilized. The ratio of' CO to CO, decreases! at low plasma powers as the oxygen concentration increased. ,4n increase in the relative conversion of CF4 to oxygenated products occurred at both low plasma powers and low oxygen concentrations. Chemical mechanisms are suggested to account for these results. 相似文献
69.
Angelika Baranowska Magdalena Siedlecka Andrzej J. Sadlej 《Theoretical chemistry accounts》2007,118(5-6):959-972
Recent studies of the perturbation-dependent basis sets have indicated the possibility of a significant reduction of the size
of the usual CGTO sets without considerable loss of accuracy in calculations of molecular electric properties. The resulting
(ZPolX) basis sets have been developed for several atoms of the first and second row of the Periodic Table. The same method
of the ZPolX basis set generation is extended for the first-row transition metals and the corresponding contracted ZPolX basis
sets of the size [6s5p3d1f] are determined for both nonrelativistic and scalar relativistic calculations. The performance
of the ZPolX basis sets is verified in calculations on the first-row transition metal oxides at the level of the ROHF, ROHF/CASPT2,
and ROHF/CCSD(T) approximations. Also the study of the dipole polarizability of TiCl4 confirms the excellent features of these very compact basis sets. The ZPolX basis sets for nonrelativistic and relativistic
calculations of molecular electric properties are available on the web page http://www.chem.uni.torun.pl/zchk/basis-sets.html. 相似文献
70.
V. Ya. Kavun N. F. Uvarov A. B. Slobodyuk V. K. Goncharuk A. Yu. Kotenkov I. A. Tkachenko A. V. Gerasimenko V. I. Sergienko 《Russian Journal of Electrochemistry》2005,41(5):501-509
Methods of (19F, 1H) NMR and impedance spectroscopy are used to investigate the internal mobility and ionic conduction in solid solutions arising in the system PbF2-ZrF4 and polycrystals KSnZrF7, Li(Na)(NH4)6Zr4F23, and M2ZrF6 (M = K, NH4). Factors responsible for the form of ionic motions and their energetics at 170–550 K are considered. It is established that the phase transitions in these compounds are connected with the crystal transition to a superionic state and that the high ionic (superionic) conductivity of beta phases is due to the diffusion of fluoride ions, ammonium cations, and possibly alkali metal cations. The obtained data testify to a substantial role of chainlike aggregation of anionic groupings and a variableness of structural mechanisms of formation of such chains in fluorozirconates for the development of translational diffusion in these compounds.__________Translated from Elektrokhimiya, Vol. 41, No. 5, 2005, pp. 573–582.Original Russian Text Copyright © 2005 by Kavun, Uvarov, Slobodyuk, Goncharuk, Kotenkov, Tkachenko, Gerasimenko, Sergienko. 相似文献