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81.
J. Hyslop 《Theoretical chemistry accounts》1973,31(3):189-194
An account is given of the use of Gaussian quadrature product formulae in the evaluation of certain six-dimensional, two-centre integrals involving one-electron Green's functions. These integrals occur in a new molecular variational principle recently proposed by Hall, Hyslop and Rees [1] from which an approximate energy may be derived which can be shown to be at least as good as that obtained from the Rayleigh-Ritz principle. Reductions in computing time are realized by removing certain singularities using a subtraction technique and also by using an empirically determined Richardson-type extrapolation formula.This paper was presented during the session on numerical integration methods for molecules of the 1970 Quantum Theory Conference in Nottingham. It has been revised in the light of the interesting discussion which followed. 相似文献
82.
The main purpose of the present paper is to compare two different kinds of approaches in modeling the deck of a suspension bridge: in the first approach we look at the deck as a rectangular plate and in the second one we look at the deck as a beam for vertical deflections and as a rod for torsional deformations. Throughout this paper we will refer to the model corresponding to the second approach as the beam-rod model. In our discussion, we observe that the beam-rod model contains a larger number of elastic parameters if compared with the isotropic plate model. For this reason the beam-rod model is supposed to be more appropriate to describe the behavior of the deck of a real suspension bridge. A possible strategy to make the plate model more efficient could be to relax the isotropy condition with a more general condition of orthotropy, which is expected to increase the number of elastic parameters. In this new setting, a comparison between the two approaches becomes now possible.Basic results are proved for the suggested problem, from existence and uniqueness of solutions to spectral properties. We suggest realistic values for the elastic parameters thus obtaining with both approaches similar responses in the static and dynamic behavior of the deck. This can be considered as a preliminary article since many work has still to be done with the perspective of formulating models for a complete suspension bridge which take into account not only the deck but also the action on it of cables and hangers. With this perspective, a section is devoted to possible future developments. 相似文献
83.
We prove the Cramér theorem forK-invariant Gaussian measures on irreducible symmetric spacesX=G/K withG semisimple noncompact. To do this we use a kind of Abel transform ofK-invariant measures onX.This research is supported by KBN Grant. 相似文献
84.
A. V. Savilov 《International Journal of Infrared and Millimeter Waves》1994,15(11):1819-1828
The negative-mass (space-charge) instability is studied within the model of a flat thin electron beam moving along the stationary uniform magnetic field in the case of nonsymmetrical perturbations. It is shown that due to the phenomenon of "phase mixing" of electron bunches the instability increments are small for perturbations with spatial scales smaller than the Larmor diameter. 相似文献
85.
Michel Weber 《Journal of Theoretical Probability》1996,9(1):105-112
Let (Y,,,T) be an ergodic dynamical system. LetA be an nonempty subset ofL
2() such that
, whereA=sup{||sȒt||2
,s, tA} andN(A, u) is the smallest number ofL
2()-open balls of radiusu, centered inA, enough to coverA. Let
. We prove as a consequence of a more general result, thatC(A) is aGB subset ofL
2(). 相似文献
86.
B. Kaminski 《Proceedings of the American Mathematical Society》1996,124(5):1533-1537
It is shown that if an abelian countable group is such that is a finite group and every aperiodic positive entropy action of on a Lebesgue probability space has a countable Haar spectrum in the subspace , where denotes the Pinsker -
algebra of , then every aperiodic positive entropy action of on has the same property. A positive answer to the question of J.P. Thouvenot is obtained as a corollary.
algebra of , then every aperiodic positive entropy action of on has the same property. A positive answer to the question of J.P. Thouvenot is obtained as a corollary.
87.
The effect of geometry modifications of13C chemical shifts has been investigated in a small subset of molecules using both LO-INDO and Gaussian 70 (4–31) calculations. The Gaussian calculations, while known to give poor absolute shifts, compare well to the reparameterized semi-empirical INDO determinations in calculated shift changes. In virtually all cases the signs of the shift changes were found to be opposite to that of the changes in the calculated electronic energy. 相似文献
88.
89.
Hydrogen sulfide clusters generated by ultrasonic expansion of an H2S-Ar mixture into a vacuum were detected by electron impact mass spectrometry. The mass spectrum of the dimer, (H2S)2, was obtained under conditions of predominant dimerization. A mechanism of the formation of ions that involves intracluster reactions between the fragment ions of the monomer and the monomer molecule has been suggested.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 839–844, May, 1995.The work was carried out with the financial support of the Russian Foundation for Basic Research (Project No. 93-03-4933). The authors are also grateful to the European Environmental Research Organisation (EERO) for support. 相似文献
90.
The approximation of electron densities 总被引:1,自引:0,他引:1
This paper discusses the approximate representation of the electron density produced by an ab initio calculation. A linear combination of Gaussians is fitted to the density by minimizing a functional which is the consequent error in field-energy. The practical implementation of the procedure, following a Gaussian 80 calculation, is described and some of the complications are analysed. 相似文献