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Ann M. Schmiedekamp Igor A. Topol Stanley K. Burt Holy Razafinjanahary Henry Chermette Timothy Pfaltzgraff Christopher J. Michejda 《Journal of computational chemistry》1994,15(8):875-892
The consistency of three density functional computational implementations (DMol, DGauss, and deMon) are compared with high-level Hartree–Fock and Møller–Plesset (MP) calculations for triazene (HN?NNH2) and formyl triazene (HN?NNHCOH). Proton affinities on all electronegative sites are investigated as well as the geometries of the neutral and protonated species. Density functional calculations employing the nonlocal gradient corrections show agreement with MP calculations for both proton affinities and geometries of neutral and protonated triazenes. Local spin density approximation DMol calculations using numerical basis sets must employ an extended basis to agree with other density functional codes using analytic Gaussian basis sets. The lowest energy conformation of triazene was found to be nonplanar; however, the degree of nonplanarity, as well as some bond lengths, is dependent on the basis set, electron correlation treatment, and methods used for the calculation. © 1994 by John Wiley & Sons, Inc. 1 This article is a U.S. Government work and, as such, is in the public domain in the United States of America. 相似文献
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Stanley Gudder 《Foundations of Physics》1996,26(6):813-822
A D-algebra is a generalization of a D-poset in which a partial order is not assumed. However, if a D-algebra is equipped with a natural partial order, then it becomes a D-poset. It is shown that D-algebras and effect algebras are equivalent algebraic structures. This places the partial operation for a D-algebra on an equal footing with the partial operation for an effect algebra. An axiomatic structure called an effect stale-space is introduced. Such spaces provide an operational interpretation for the partial operations and . Finally, a relationship between effect-state spaces and torsion free interval effect algebras is demonstrated. 相似文献
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A beam of relativistic antihydrogen atoms — the bound state (
e+) — can be created by circulating the beam of an antiproton storage ring through an internal gas target. An antiproton which
passes through the Coulomb field of a nucleus will create e+e− pairs, and antihydrogen will form when a positron is created in a bound instead of continuum state about the antiproton.
The cross section for this process is roughly 3Z
2 pb for antiproton momenta about 6 GeV/c. A sample of 600 antihydrogen atoms in a low-emittance, neutral beam will be made in 1995 as an accidental byproduct of Fermilab
experiment E760. We describe a simple experiment, Fermilab Proposal P862, which can detect this beam, and outline how a sample
of a few-104 atoms can be used to measure the antihydrogen Lamb shift to 1 %.
Work supported in part by Department of Energy contract DE-AC03-76SF00515 (SLAC).
Work supported by Fondo Nacional de Investigación Científica y Tecnológica, Chile. 相似文献
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