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71.
Antonio Fernández-Ramos Benjamin A. Ellingson Rubén Meana-Pañeda Jorge M. C. Marques Donald G. Truhlar 《Theoretical chemistry accounts》2007,118(4):813-826
This article shows how to evaluate rotational symmetry numbers for different molecular configurations and how to apply them
to transition state theory. In general, the symmetry number is given by the ratio of the reactant and transition state rotational
symmetry numbers. However, special care is advised in the evaluation of symmetry numbers in the following situations: (i)
if the reaction is symmetric, (ii) if reactants and/or transition states are chiral, (iii) if the reaction has multiple conformers
for reactants and/or transition states and, (iv) if there is an internal rotation of part of the molecular system. All these
four situations are treated systematically and analyzed in detail in the present article. We also include a large number of
examples to clarify some complicated situations, and in the last section we discuss an example involving an achiral diasteroisomer. 相似文献
72.
Dip Singh Gill 《Journal of solution chemistry》1979,8(10):691-699
Precise conductances for tetrabutylammonium tetrabutylboride (Bu4NBBu4) at 25°C have been measured in a number of nonaqueous solvents, and the data have been analyzed by the 1957 Fuoss-Onsager conductance equation. Limiting ion conductances for the Bu4N+ ion at infinite dilution 0(Bu
4
N
+) in various solvents have been evaluated by dividing 0 values of the salt into two equal parts. The 0(Bu
4
N
+) values so obtained are in fairly good agreement (within±0.1–3.5%) with the corresponding values determined from direct transference number measurements in these solvents. 相似文献
73.
Empirical solvent parameters of silica surfaces are determined by means of solvatochromic dyes, e.g., Cu(tmen) (acac)+ ClO
4
–
/B(C6H5)
4
–
, Fe(phen)2(CN)2, and Michlers Ketone dissolved in 1,2-dichloroethane or cyclohexane. The values obtained by UV/VIS-measurements are compared with both the polarity scales of Kamlet and Taft and with Gutmann's donor and acceptor numbers. Kamlet and Taft's -parameter (the hydrogen-bond donation capacity of a solvent) is determined independently by means of salicylideneaniline. The * of silica is determined using 5-N,N-dimethylamino-5-nitro-2,2-bithiophene and the complex of tetracyanoethylene with Michlers Ketone, respectively. Further on the reliabilities of the obtained Kamlet-Taft parameters , , and * are checked by comparism with experimental and calculated values of theE
T(30)-parameter of silica by means of multi-parameter regression analysis. The surface properties of silica are influenced mainly by HBD-properties (75%) and dipolarity/polarizability * (20%), but hardly by the HBA-properties (<5%). UV/VIS-measurements were carried out in a special equipment with glass fiber optics, A drawing of the apparatus is given. 相似文献
74.
A second order nonlinear differential equation
相似文献
75.
M. Yu. Gorshkov A. D. Neuimin N. M. Bogdanovich Yu. V. Danilov L. A. Dunyushkina 《Russian Journal of Electrochemistry》2007,43(6):721-728
Oxygen-ion conduction in apatite-like compounds based on silicates and germanates of lanthanum La x A6O12 + 1.5x (A = Si, Ge; x = 9.11–10.22) is studied. The compounds are shown to be purely ionic conductors at 600–900°C and partial oxygen pressures 10?16 to 105 Pa. The electroconductivity of the best conducting specimens of La x A6O12 + 1.5x (A = Si, Ge; x = 9.77–10) exceeds that of electrolyte YSZ at moderate temperatures. The electroconductivity of lanthanum germanate is substantially greater than that of lanthanum silicate, specifically, 7.85 × 10?2 and 2.35 × 10?2 S cm?1, respectively, at 800°C. An inflection is discovered at ~750°C in the temperature dependences of electroconductivity of La x Ge6O12 + 1.5x (x = 9.77–10.22). A dilatometric examination points to a second-kind phase transition that may be due to the oxygen sublattice disordering. The behavior of apatite-like electrolytes La x A6O12 + 1.5x (A = Si, Ge) during long exploitation periods in the interval of working temperatures of electrochemical devices is studied for the first time ever. The electrolytes’ aging at 800°C in air for 1000 h was investigated by the electroconductivity method. The electroconductivity of lanthanum germanates decayed with time by 5% and that of lanthanum silicates, by 9.5%. The steady-state values of electroconductivity of all compounds studied is reached after 600–700 h. The compounds studied form a class of materials that hold some promise as solid electrolytes for medium-temperature fuel cells and other electrochemical devices. 相似文献
76.
A. H. Joarder 《International Journal of Mathematical Education in Science & Technology》2013,44(4):538-543
The mean and variance of some continuous distributions, in particular the exponentially decreasing probability distribution and the normal distribution, are considered. Since they involve integration by parts, many students do not feel comfortable. In this note, a technique is demonstrated for deriving mean and variance through differential calculus. The general nature of the technique has potential for wider applications. 相似文献
77.
Motzkin numbers are derived from a special case of Random Domino Automaton – recently proposed a slowly driven system being a stochastic toy model of earthquakes. It is also a generalisation of 1D Drossel–Schwabl forest-fire model. A solution of the set of equations describing stationary state of Random Domino Automaton in inverse-power case is presented. A link with Motzkin numbers allows to present explicit form of asymptotic behaviour of the automaton. 相似文献
78.
79.
We propose a list of open problems in pluripotential theory partially motivated by their applications to complex differential geometry. The list includes both local questions as well as issues related to the compact complex manifold setting. 相似文献
80.
In this paper we present a new approach, based on the Nearest Interval Approximation Operator, for dealing with a multiobjective programming problem with fuzzy-valued objective functions. 相似文献
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