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11.
旋转带电体磁矩计算的若干法则与算例 总被引:2,自引:0,他引:2
本文在文献 [1]、[2 ]等的基础上给出关于旋转带电体的磁矩计算的若干法则 ,均以定理形式表达 ,并列表枚举其相关算例 相似文献
12.
The rotational spectra of nine isotopomers of dimethyl diselenide, CH3SeSeCH3, have been measured with a molecular-beam Fourier transform microwave spectrometer. The spectra were complex due to the presence of many isotopomers in natural abundance and the splitting caused by the interactions with two methyl internal rotors. The spectra were assigned and fit to experimental precision to an effective rotational Hamiltonian for molecules with two periodic internal motions. The spectra of the symmetric isotopomers are consistent with a C2 equilibrium structure. The rotational constants were used to determine the rs structure of the C-Se-Se-C frame with the results r(SeSe)=2.306(3) Å, r(SeC)=1.954(6) Å, ?(CSeSe)=99.8(2)°, ?(CSeSeC)=85.2(1)°. A barrier to internal rotation of the methyl groups of 395 ± 2 cm−1 was derived from the internal rotation splittings. 相似文献
13.
Tjalling J. Ypma 《Numerical Linear Algebra with Applications》1995,2(6):533-541
An algorithm for pre- or post-multiplication of a matrix by a plane rotation, using only three vector saxpy operations instead of the four vector operations usually considered necessary, is described. No auxiliary storage for overwriting is required. The method is shown to be numerically stable. 相似文献
14.
S.F. Lienin R. Brüschweiler R.R. Ernst 《Journal of magnetic resonance (San Diego, Calif. : 1997)》1998,131(2):184-190
The viscosity-dependent retarding effect of a polymeric solvent on the rotation of small solute molecules is investigated by13C NMR relaxation measurements. It is found that the relaxation data of 1,3-dibromoadamantane in highly viscous polymeric chlorotrifluoroethene can be explained neither by isotropic nor by realistic anisotropic tumbling in a single environment. The experimental data are rationalized in terms of fast exchange between at least two environments with correlation times differing by up to two orders of magnitude. The study shows that a uniform retardation of molecular tumbling by a polymeric solvent, desirable for shifting the NMR observation window in studies of intramolecular mobility, is not always feasible. 相似文献
15.
Asymptotic expansions for the exponential growth rate, known as the Lyapunov exponent, and rotation numbers for two coupled oscillators driven by real noise are constructed. Such systems arise naturally in the investigation of the stability of steady-state motions of nonlinear dynamical systems and in parametrically excited linear mechanical systems. Almost-sure stability or instability of dynamical systems depends on the sign of the maximal Lyapunov exponent. Stability conditions are obtained under various assumptions on the infinitesimal generator associated with real noise provided that the natural frequencies are noncommensurable. The results presented here for the case of the infinitesimal generator having a simple zero eigenvalue agree with recent results obtained by stochastic averaging, where approximate ItÔ equations in amplitudes and phases are obtained in the sense of weak convergence.Dedicated to Thomas K. Caughey on the occasion of his 65th birthday. 相似文献
16.
We show that the composition of not only two SO(3,1) boosts, but also that of two SO(n,1) boosts for anyn 2, is basically an SO(2,1) problem and hence can be analysed completely using SL(2,R) matrices. By computing the expression for the Thomas/Wigner angle directly using SL(2,R) matrices we show that this approach results in considerable economy of algebra. 相似文献
17.
磺酞豚分子是一类极其重要的低毒超高效除草剂,有着十分重要的用途.研究分子的空间结构对于了解分子的构效关系十分重要.最近,我们测定的一系列分子的晶体结构[‘-’1表明,分子1、2、3晶体结构的空间群分别为PZ;儿、Pz、Pz,说明晶体中分别有对称元素(对称面或者对称中心),分子以对映体的形式存在于晶体中.由于磺酸豚分子本身不存在手性原子,由此推断磺酷服分子在晶体中存在的对映异构体是由内旋转阻碍产生的,因而应是构象异构体.本项研究工作的目的是应用分子力学方法,计算阻碍内旋转的能垒,从而找出分子内旋转时的最低… 相似文献
18.
近年来,分子内环加成反应已广泛用于甾体化合物全合成,其主要一步是由取代的苯并环丁烯热裂而成的5,6-二亚甲基-1,3-环己二烯发生区域专一和立体选择性的环加成反应,构成甾体骨架。现在用此法已合成了一系列消旋和光学活性的甾体化合物。 相似文献
19.
I. A. Ronova L. V. Dubrovina A. Yu. Kovalevskii C. Hamciuc M. Bruma 《Russian Chemical Bulletin》1998,47(7):1248-1256
Hindered rotation was considered in calculations of the conformational parameters of a series of polyheteroarylenes with bulky
side substituents by the Monte-Carlo method. Within the range of experimental errors, the results of calculations for several
polyarylates coincide with the values of conformational rigidity, determined from hydrodynamic experimental data. The proposed
procedure was used to estimate the rigidities of a number of polymers with bulky side substuents for which experimental determination
is difficult.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 7, pp. 1287–1296, July, 1998. 相似文献
20.
The title reaction has been used as an example to test the importance of using a hindered rotor treatment instead of a harmonic oscillator model for calculating vibrational partition functions corresponding to low-frequency internal rotation modes. First, a normal-mode analysis according to the Ayala and Schlegel's algorithm has been used to identify the internal rotation modes of methanethiol and the transition state structure. Then, after calculation of the energy barrier for each internal rotation, the corresponding hindered rotor partition functions have been calculated following the CW scheme of Chuang and Truhlar. The results show that the anharmonic treatment produces a rather modest improvement of the rate constants at room temperature or below. 相似文献