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31.
A three-dimensional quasiclassical trajectory study of the dynamics of the light atom transfer reaction O(3P) + HCl(ν=0)→ OH + Cl was carried out employing two LEPS potential energy surfaces (I and II). Attention was focused mainly on three-dynamical properties; the oscillatory behavior of partial cross sections as a function of collision energy; the rotational excitation of the products; and the influence of reagent rotation on reactivity. Distinct differences were found between surfaces I and II with respect to these properties. The examination of individual trajectories indicated that there is a significant difference in the nature of these surfaces. While surface I is governed by weak repulsive forces, surface II is governed by strong attractive forces which tend to direct the reactants toward a collinear geometry. The present results confirm conclusions reached from an earlier study of the reaction Cl+HCl→ClH+Cl concerning correlations between dynamical properties and features of potential energy surfaces. For surfaces of the type that we termed HREP, since they are of repulsive nature and they lead to highly rotationally excited products, no significant oscillations of partial cross sections are obtained and reagent rotation promotes the reaction. On the other hand, for surfaces of the type that we termed COLD (collinearly directing), since they tend to direct the reactants toward a collinear geometry and form rotationally “cold” products, significant oscillations of partial cross sections are obtained and reagent rotation causes a decline in reactivity. 相似文献
32.
A convenient route was developed to synthesize S-oxo-[(methylthio)-methyl]cysteinols on a large scale from cheap l-serine as the starting material. The structures of diastereoisomers were determined by NMR, CD spectra, and X-ray diffraction analysis. All four diastereoisomers were examined for their ability to inhibit certain bacteria from growing. 相似文献
33.
34.
35.
A Modified Quasi-Newton Method for Structured Optimization with Partial Information on the Hessian 总被引:2,自引:0,他引:2
This paper develops a modified quasi-Newton method for structured unconstrained optimization with partial information on the
Hessian, based on a better approximation to the Hessian in current search direction. The new approximation is decided by both
function values and gradients at the last two iterations unlike the original one which only uses the gradients at the last
two iterations. The modified method owns local and superlinear convergence. Numerical experiments show that the proposed method
is encouraging comparing with the methods proposed in [4] for structured unconstrained optimization
Presented at the 6th International Conference on Optimization: Techniques and Applications, Ballarat, Australia, December
9–11, 2004 相似文献
36.
Let T be a bounded linear operator on Hilbert space H, M an invariant subspace of T. If there exists another invariant subspace N of T such that H = M + N and M ∩ N = 0, then M is said to be a completely reduced subspace of T. If T has a nontrivial completely reduced subspace, then T is said to be completely reducible; otherwise T is said to be completely irreducible. In the present paper we briefly sum up works on completely irreducible operators that
have been done by the Functional Analysis Seminar of Jilin University in the past ten years and more.
The paper contains four sections. In section 1 the background of completely irreducible operators is given in detail. Section
2 shows which operator in some well-known classes of operators, for example, weighted shifts, Toeplitz operators, etc., is
completely irreducible. In section 3 it is proved that every bounded linear operator on the Hilbert space can be approximated
by the finite direct sum of completely irreducible operators. It is clear that a completely irreducible operator is a rather
suitable analogue of Jordan blocks in L(H), the set of all bounded linear operators on Hilbert space H. In section 4 several questions concerning completely irreducible operators are discussed and it is shown that some properties
of completely irreducible operators are different from properties of unicellular operators.
__________
Translated from Acta Sci. Nat. Univ. Jilin, 1992, (4): 20–29 相似文献
37.
本文首先将文[1]中的BLD映射推广为弱(L1,L2)-BLD映射,并证明了如下正则性结果:存在两个可积指数 P1=P1(n,L1,L2)<n<q1=q1(n,L1,L2),使得对任意弱(L1,L2)-BLD映射f∈(Ω,Rn),都有f∈(Ω,Rn),即f为(L1,L2)-BLD映射. 相似文献
38.
39.
P. R. Latthe P. S. Shinge Bharati V. Badami P. B. Patil S. N. Holihosur 《Journal of Chemical Sciences》2006,118(3):249-256
3-[4-(Azidocarbonyl)]phenylsydnone (2) obtained from 3-(4-hydrazinocarbonyl) phenylsydnone (1) on Curtius rearrangement with alcohols, water and amines afforded the corresponding carbamates (3a-h), 4,4′-(sydnone-3-yl) diphenyl urea (4) and 4-(heterocyclyl)phenyl ureas (5a-l). Compounds (5a-l) on one-pot ring conversion yielded the 1,3,4-oxadiazolin-2-one derivatives (6a-l), which on reaction with N2H4 gave the 4-amino-1,2,4-triazolin-3-ones (7a-l). All these compounds exhibited moderate antimicrobial activity against the few microbes tested. The carbamates have been
found to be more toxic against fourth instar larvae ofAedes aegypti, in particular, then-butyl derivative (3e). 相似文献
40.
The rate constants k1 for the reaction of CF3CF2CF2CF2CF2CHF2 with OH radicals were determined by using both absolute and relative rate methods. The absolute rate constants were measured at 250–430 K using the flash photolysis–laser‐induced fluorescence (FP‐LIF) technique and the laser photolysis–laser‐induced fluorescence (LP‐LIF) technique to monitor the OH radical concentration. The relative rate constants were measured at 253–328 K in an 11.5‐dm3 reaction chamber with either CHF2Cl or CH2FCF3 as a reference compound. OH radicals were produced by UV photolysis of an O3–H2O–He mixture at an initial pressure of 200 Torr. Ozone was continuously introduced into the reaction chamber during the UV irradiation. The k1 (298 K) values determined by the absolute method were (1.69 ± 0.07) × 10?15 cm3 molecule?1 s?1 (FP‐LIF method) and (1.72 ± 0.07) × 10?15 cm3 molecule?1 s?1 (LP‐LIF method), whereas the K1 (298 K) values determined by the relative method were (1.87 ± 0.11) × 10?15 cm3 molecule?1 s?1 (CHF2Cl reference) and (2.12 ± 0.11) × 10?15 cm3 molecule?1 s?1 (CH2FCF3 reference). These data are in agreement with each other within the estimated experimental uncertainties. The Arrhenius rate constant determined from the kinetic data was K1 = (4.71 ± 0.94) × 10?13 exp[?(1630 ± 80)/T] cm3 molecule?1 s?1. Using kinetic data for the reaction of tropospheric CH3CCl3 with OH radicals [k1 (272 K) = 6.0 × 10?15 cm3 molecule?1 s?1, tropospheric lifetime of CH3CCl3 = 6.0 years], we estimated the tropospheric lifetime of CF3CF2CF2CF2CF2CHF2 through reaction with OH radicals to be 31 years. © 2003 Wiley Periodicals, Inc. Int J Chem Kinet 36: 26–33, 2004 相似文献