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31.
Anna Jenčová 《International Journal of Theoretical Physics》2004,43(7-8):1635-1649
We use a class of generalized relative entropies on density matrices to obtain one-parameter families of torsion-free affine connections. 相似文献
32.
33.
An FT-IR study of pyrrole self-association in CCl4 solutions was carried out. According to the IR measurements, pyrrole forms self-associated dimeric species via N-H?π hydrogen bonding. This was also confirmed by quantum chemical calculations for pyrrole monomer and dimer at B3LYP/6-31++G(d,p) level of theory. A T-shaped minimum was located on B3LYP/6-31++G(d,p) PES of pyrrole dimer characterized with a hydrogen bond of an N-H?π type, with centers-of-mass separation of monomeric units of 4.520 Å, H?π distance of 2.475 Å, the interplanar angle between the two monomeric units being 72.9°. The anharmonic vibrational frequency shift upon dimer formation calculated on the basis of 1D DFT vibrational potentials is in excellent agreement with the experimental data (84 vs. 87 cm−1). Harmonic vibrational analysis predicts somewhat smaller shift (68 cm−1). On the basis of NIR spectroscopic data, anharmonicity constants for the 2ν(N-H) and 2ν(N-H?π) vibrational transitions were calculated. The orientational dynamics of monomeric and self-associated pyrrole species was studied within the framework of the transition dipole moment time correlation function formalism. The period of essentially free rotation in the condensed phase reduces from 0.05 ps for the monomeric pyrrole to 0.02 ps for the proton-donor molecule within the dimer. 相似文献
34.
Franc Forstnerič 《Mathematische Annalen》1992,292(1):163-180
35.
Summary. We introduce linear semi-implicit complementary volume numerical scheme for solving level set like nonlinear degenerate diffusion
equations arising in image processing and curve evolution problems. We study discretization of image selective smoothing equation
of mean curvature flow type given by Alvarez, Lions and Morel ([3]). Solution of the level set equation of Osher and Sethian
([26], \[30]) is also included in the study. We prove and estimates for the proposed scheme and give existence of its (generalized) solution in every discrete time-scale step. Efficiency
of the scheme is given by its linearity and stability. Preconditioned iterative solvers are used for computing arising linear
systems. We present computational results related to image processing and plane curve evolution.
Received April 25, 2000 / Revised version received June 11, 2001 / Published online November 15, 2001 相似文献
36.
Lubomír Kubáček 《Mathematica Slovaca》2007,57(6):571-588
The multivariate model, where not only parameters of the mean value of the observation matrix, but also some other parameters
occur in constraints, is considered in the paper. Some basic inference is presented under the condition that the covariance
matrix is either unknown, or partially unknown, or known.
Supported by the grant of the Council of Czech Republic MSM 6 198 959 214. 相似文献
37.
The presented one-capacitor pinch driver, designed as a compact coaxial structure (including spark-gap and discharge section) consistent with the capacitor output, generates a current of 200 kA with 700 ns quarter-period, suitable for studying the optimization of Z-pinch radiative characteristics. The driver is described, measurements of its parameters summarized, and relations to our previous and future activities briefly reviewed.This work was supported in part by the Grant Agency of the Czech Republic under contract No. 202/93/1023. 相似文献
38.
V. D. Fedotov N. P. Obuchov R. A. Zadikhanov J. Spěváček J. Straka 《Applied magnetic resonance》1993,4(4):491-511
The combined analysis of1H and13C NMR relaxation data in solid lysozyme and some typical homopolypeptides was carried out by using “model-free” approach. Three types of relaxation transitions (γ’, γ and β) were revealed in the temperature range investigated. The microdynamical parameters of these motions were determined. From the comparison of these parameters with those of selected synthetic polymers it follows that the molecular motions in proteins and synthetic polymers are of the same nature. All these motions show pronounced anisotropic character. In the investigated temperature range no molecular motions corresponding to α-relaxation (liquid-like) transition were revealed. The hydration effects on parameters of the motions in proteins were considered. The most pronounced effect takes place for β-transition. The effect of Brownian rotation of protein molecule in solution on measured correlation function of local motions was also discussed. 相似文献
39.
Presented by R. Freese. 相似文献
40.
The sulphur K-edge x-ray absorption spectra of SO2 multilayer and of SO2 submonolayer adsorbed on Cu(100) are analysed. It is found that the dominant spectral features are of a molecular origin. The results support earlier findings that the SO2 molecule stands perpendicular to the surface. Use of non-selfconsistent potentials does not lead to a good quantitative agreement between theory and experiment. 相似文献