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Silver(I) and N,N'-bis(2-hydroxyethyl)dithiooxamide (H2X) in acidic solutions, form a series of water-soluble polynuclear complexes. These complexes can be represented by two general formulae: H2qAgpXq and H2q-1AgpXq with q=1,2,3 and p=q, q-1. 相似文献
5.
Herman MF 《The journal of physical chemistry. A》2005,109(41):9196-9205
The derivation of a semiclassical surface hopping procedure from a formally exact solution of the Schrodinger equation is discussed. The fact that the derivation proceeds from an exact solution guarantees that all phase terms are completely and accurately included. Numerical evidence shows the method to be highly accurate. A Monte Carlo implementation of this method is considered, and recent work to significantly improve the statistical accuracy of the Monte Carlo approach is discussed. 相似文献
6.
Summary After a brief introduction of the subject, the paper focusses on the first step in any optimization procedure: the delineation
of the parameter space, wherein the global optimum is to be found. For organic modifier optimization in reversed-phase liquid
chromatography it is shown that the necessary information can be derived from a single water-methanol gradient. It first yields
an estimate of the total number of solutes in the sample, which is vital to define the peak capacity needed to achieve separation
at a certain confidence level. Next, the gradient allows the prediction of suitable isocratic methanol binary solvents, and
transfer rules formulate the iso-eluotropic composition of the common binary solvents (tetrahydrofuran and acetonitrile).
Because all predictions are based on a statistical analysis of a limited data base, attention is given to the practical situation
where an actual sample deviates from the average solute behaviour. Such deviations are revealed in the first isocratic run
and can be used to arrive at a better estimate of solute retention. 相似文献
7.
Ola Bratteli George A. Elliott Richard H. Herman 《Communications in Mathematical Physics》1980,74(3):281-295
A simpleC*-algebra and a continuous one-parameter automorphism group are constructed such that the set of inverse temperatures at which there exist equilibrium states (i.e., KMS states, or, for =±, ground or ceiling states) is an arbitrary closed subset of IR{±}.With partial support of the National Science Foundation 相似文献
8.
Herman Ziffer Kuninbu Kabuto D.T. Gibson V.M. Kobal Donald M. Jerina 《Tetrahedron》1977,33(19):2491-2496
The absolute stereochemistry of a series of 3-substituted cis-dihydrodiols obtained by microbial oxidation of toluene, ethylbenzene, chlorobenzene, and biphenyl has been assigned from chemical and spectrophotometric studies. ?-Halogenated toluenes also have been investigated as substrates in these oxidations, and the corresponding cis-dihydrodiols isolated. Implications from the observation that some of the cis-dihydrodiols are racemic are discussed. Oxidation of an olefin, (±)-3-methylcyclohexene, by these microorganisms leads only to cis-diols whose absolute stereochemistry about the hydroxyl-bearing carbons is the same as that found for the cis-dihydrodiols formed from the aromatic substrates. 相似文献
9.
Danny L. Yeager Hosung Sun Karl F. Freed Michael F. Herman 《Chemical physics letters》1978,57(4):490-495
The n = 2 effective valence shell hamiltonian, v, of carbon is evaluated through second order using 3P Hartree—Fock orbitals (5s4p) with added d functions to provide results within a few percent of the spd convergence limits. The calculated v is employed to evaluate the n = 2 valence states of C, C?, C+, C2+ and C3+ with an average deviation of the 21 excitation energies, ionization potentials and electron affinity from experimental values of 0.32 eV. Three-electron parts of v contribute substantially to a number of these excitation energies. 相似文献
10.
Infrared multiple-photon dissociation of CTCl3 was investigated using a pulsed CO2 laser-pumped NH3 laser at 12.08 μm. No evidence of any CDCl3 depletion or decomposition product was observed in photolyzed CTCl3/CDCl3 mixtures. A lower limit of the single-step T/D enrichment factor, β, was found to be ≈ 165, based on the sensitivity in measuring CDCl3 depletion. The low-fluene CTCl3/CDCl3 optical selectivity in absorptions is > 9000 at the 835 cm?1 CTCl3 ν4 peak. 相似文献