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A good agreement has been observed between the proton longitudinal relaxation rate in the two and one layer hydrate of the Na-Llano vermiculite, the location of the Fe3+ paramagnetic centers within the octahedral and tetrahedral layers of the lattice and the electronic longitudinal relaxation rate using the dipolar electronic—proton spin interaction. The water content influences noticeably the electronic longitudinal relaxation time. 相似文献
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J. M. Andre J. Delhalle J. G. Fripiat G. Leroy 《International journal of quantum chemistry》1971,5(1):67-84
The LCAO form of the Hartree–Fock method is discussed in its application to crystals. General formulae are given for obtaining Fourier coefficient of electronic density (in direct space) as well as of the band structure (in momentum space). Finally, it is shown that in its LCAO form, Slater–Hartree–Fock equations are very simple and that this method is of interest for numerical applications. Special integrals occurring in this formalism are evaluated for a Gaussian basis in the last part of this paper. 相似文献
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Building on the pioneering work of Jean-Marie André and working in the laboratory he founded, the authors have developed a code called FT-1D to make Hartree-Fock electronic structure computations for stereoregular polymers using Ewald-type convergence acceleration methods. That code also takes full advantage of all line-group symmetries to calculate only the minimal set of two-electron integrals and to optimize the computation of the Fock matrix. The present communication reports a benchmark study of the FT-1D code using polytetrafluoroethylene(PTFE) as a test case. Our results not only confirm the algorithmic correctness of the code through agreement with other studies where they are applicable, but also show that the use of convergence acceleration enables accurate results to be obtained in situations where other widely-used codes(e.g., PLH and Crystal) fail. It is also found that full attention to the line-group symmetry of the PTFE polymer leads to an increase of between one and two orders of magnitude in the speed of computation. The new code can therefore be viewed as extending the range of electronic-structure computations for stereoregular polymers beyond the present scope of the successful and valuable code Crystal. 相似文献
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D. Tinet P. Canesson H. Estrade J.J. Fripiat 《Journal of Physics and Chemistry of Solids》1980,41(6):583-589
The electronic properties of H1.6MoO3 were studied by different kinds of techniques. The static magnetic susceptibility is of the Pauli type above 210 K and of the Curie type below. UV-visible spectrometry permits an evaluation of the number of electrons given by the hydrogen to the oxide. The lifetime of the delocalized electron on molybdenum calculated by Fermi statistics is in agreement with the fact that the Mo5+ cation is observed by XPS and not by EPR. XPS measurements suggest that the conduction at room temperature is due to the interaction of the 4dt2g orbital of the molybdenum with the pπ orbital of the oxygen. These results lead to the conclusion that H1.6MoO3 is, as far as the electronic properties are concerned, a bronze like NaxWO3 or NaxMoO3. 相似文献
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I. Flamant J. G. Fripiat J. Delhalle 《International journal of quantum chemistry》1996,60(7):1487-1497
Minimal basis-set (STO-3G) direct and Fourier space restricted Hartree-Fock (RHF) calculations on the infinite regular (metallic) and alternating chains of lithium molecules, (-Li2-)x, are reported to illustrate two advantages of the Fourier representation method: accurate calculation of all lattice summations and faithful reproduction of the genuine features of the RHF approach for metallic cases. © 1996 John Wiley & Sons, Inc. 相似文献
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