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41.
The electronic structures of FeO 4 2? , RuO4, RuO 4 ? , RuO 4 2? and OsO4 have been investigated using the Hartree-Fock-Slater Discrete Variational Method. The calculated ordering of the valence orbitals is 2t 2, 1e, 2a 1, 3t 2 andt 1 with thet 1 orbital as the highest occupied. The first five charge transfer bands are assigned as:t 1→2e(v 1), 3t 2→2e(v 2),t 1→4t 2(v 3), 3t 2→4t 2(v 4) and 2a 1→4t 2(v 5). It is suggested that ad-d transition should be observed at 1.5 eV in RuO 4 ? and RuO 4 2? . 相似文献
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Sulbaek Andersen MP Nielsen OJ Hurley MD Ball JC Wallington TJ Ellis DA Martin JW Mabury SA 《The journal of physical chemistry. A》2005,109(9):1849-1856
Smog chamber/FTIR techniques were used to study the Cl atom initiated oxidation of 4:2 fluorotelomer alcohol (C(4)F(9)CH(2)CH(2)OH, 4:2 FTOH) in the presence of NO(x) in 700 Torr of N(2)/O(2) diluent at 296 K. Chemical activation effects play an important role in the atmospheric chemistry of the peroxy, and possibly the alkoxy, radicals derived from 4:2 FTOH. Cl atoms react with C(4)F(9)CH(2)CH(2)OH to give C(4)F(9)CH(2)C(*)HOH radicals which add O(2) to give chemically activated alpha-hydroxyperoxy radicals, [C(4)F(9)CH(2)C(OO(*))HOH]*. In 700 Torr of N(2)/O(2) at 296 K, approximately 50% of the [C(4)F(9)CH(2)C(OO(*))HOH]* radicals decompose "promptly" to give HO(2) radicals and C(4)F(9)CH(2)CHO, the remaining [C(4)F(9)CH(2)C(OO(*))HOH]* radicals undergo collisional deactivation to give thermalized peroxy radicals, C(4)F(9)CH(2)C(OO(*))HOH. Decomposition to HO(2) and C(4)F(9)CH(2)CHO is the dominant atmospheric fate of the thermalized peroxy radicals. In the presence of excess NO, the thermalized peroxy radicals react to give C(4)F(9)CH(2)C(O(*))HOH radicals which then decompose at a rate >2.5 x 10(6) s(-1) to give HC(O)OH and the alkyl radical C(4)F(9)CH(2)(*). The primary products of 4:2 FTOH oxidation in the presence of excess NO(x) are C(4)F(9)CH(2)CHO, C(4)F(9)CHO, and HCOOH. Secondary products include C(4)F(9)CH(2)C(O)O(2)NO(2), C(4)F(9)C(O)O(2)NO(2), and COF(2). In contrast to experiments conducted in the absence of NO(x), there was no evidence (<2% yield) for the formation of the perfluorinated acid C(4)F(9)C(O)OH. The results are discussed with regard to the atmospheric chemistry of fluorotelomer alcohols. 相似文献
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Richard S. Ellis James L. Monroe Charles M. Newman 《Communications in Mathematical Physics》1976,46(2):167-182
We prove the GHS inequality for families of random variables which arise in certain ferromagnetic models of statistical mechanics and quantum field theory. These include spin –1/2 Ising models, 4 field theories, and other continuous spin models. The proofs are based on the properties of a classG
– of probability measures which contains all measures of the form const exp(–V(x))dx, whereV is even and continuously differentiable anddV/dx is convex on [0, ). A new proof of the GKS inequalities using similar ideas is also given.Supported in part by National Science Foundation Grant MPS 71-02838 A 04.Supported by National Science Foundation Grant MPS 74-24696.Supported in part by National Science Foundation Grant MPS 74-04870. 相似文献
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Bobby D. Ellis Charles L. B. Macdonald 《Phosphorus, sulfur, and silicon and the related elements》2013,188(4-5):775-778
We have synthesized a new As(I) salt and performed a Density Functional Theory investigation into the use of such compounds as pnicta-Wittig reagents. 相似文献