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91.
Vladimir A. Basiuk 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》1999,55(14):2771
A set of the semi-empirical methods (PM3, AM1, MNDO and MINDO3) supplied by the HyperChem™ package has been tested to find the best auxiliary tool for the gas chromatography/Fourier transform IR spectroscopy/mass spectrometry identification of nitriles, taking 23 relatively simple nitriles as test compounds. Of the four methods, MNDO can be considered as the most advantageous since: (1) for 17 compounds of 23 tested, the IR spectra simulated by this method best match the experimental spectra (and in additional 3 cases, the results are as good as those obtained by AM1 method); (2) within the range of experimental wavenumbers of 900–3100 cm−1, MNDO provides the best linearity between the calculated and experimental values (with a correlation coefficient of 0.989). A scaling factor of 0.85 can be used to afford better correspondence between the calculated and experimental wavenumbers. A disadvantage of the MINDO simulations is underestimation of νCN (and sometimes νCH) band intensities. 相似文献
92.
Michael addition reactions of trifluoromethyl vinyl sulfone with organic compounds with labile hydrogen atoms are studied. Such additions can be successfully accomplished using potassium fluoride and 18-crown-6-ether or benzyltrimethylammonium hydroxide (Triton B) as catalysts. 相似文献
93.
Summary The first-order polarized basis sets for the use in high-level-correlated investigations of molecular electric properties have been generated for Pb, Bi, Po, and At. The performance of the standard [10.17.14.5/13.11.8.2] and extended [20.17.14.9/13.11.8.4] basis sets has been examined in nonrelativistic and quasirelativistic calculations for atoms and simple closed-shell hydrides. The relativistic contributions to electric dipole properties of those systems have been evaluated by using the recently developed quasirelativistic scheme. The predicted dipole polarizability of At is in good agreement with the results of other relativistic calculations. The calculated quasirelativistic dipole moments of BiH3 (–0.499 a.u.), PoH2 (–0.207 a.u.), and AtH (+0.036 a.u.) involve a significant relativistic contribution which amounts to —0.230 a.u., –0.177 a.u., and –0.097 a.u., respectively. The basis set details append this paper. They are also available as a part of the basis set library of the MOLCAS system. 相似文献
94.
Nazarov PV Apanasovich VV Lutkovski VM Yatskou MM Koehorst RB Hemminga MA 《Journal of chemical information and computer sciences》2004,44(2):568-574
Simulation-based fitting has been applied to data analysis and parameter determination of complex experimental systems in many areas of chemistry and biophysics. However, this method is limited because of the time costs of the calculations. In this paper it is proposed to approximate and substitute a simulation model by an artificial neural network during the fitting procedure. Such a substitution significantly speeds up the parameter determination. This approach is tested on a model of fluorescence resonance energy transfer (FRET) within a system of site-directed fluorescence labeled M13 major coat protein mutants incorporated into a lipid bilayer. It is demonstrated that in our case the application of a trained artificial neural network for the substitution of the simulation model results in a significant gain in computing time by a factor of 5 x 10(4). Moreover, an artificial neural network produces a smooth approximation of the noisy results of a stochastic simulation. 相似文献
95.
Summary. Two main types of binary systems with distinctive solubility behavior under sub- and supercritical conditions were used to
subdivide ternary water-salt systems into three classes. Characteristic features of solubility behavior and phase equilibria
in ternary water-salt systems of each class at temperatures above 200°C are discussed on the basis of available experimental
data and some conclusions obtained as a result of theoretical derivation of fluid and complete phase diagrams.
Corresponding author. E-mail: Valyashko@IGIC.RAS.RU
Received September 25, 2002; accepted (revised) November 28, 2002
Published online April 24, 2003
RID="a"
ID="a" Dedicated to Prof. Dr. H. Gamsjaeger on the occasion of his 70th birthday anniversary 相似文献
96.
Let a selfadjoint operator-valued functionL() be given on the interval [a,b] such thatL(a)0,L(b)0,L()0 (ab), andL() has a certain smoothness (for instance, it satisfies Hölder's condition). It turns out that the spectral theory of the operator-valued functionL() can be reduced to the spectral theory of one operatorZ, the spectrum of which lies on (a, b) and which is similar to a selfadjoint operator. In particular, the factorization takes place:L()=M()(I–Z), where the operator-valued functionM() is invertible on [a, b]. Earlier similar results were known only for analytic operator-valued functions. The authors had to use new methods for the proof of the described theorem. The key moment is the decomposition ofL
–1() into the sume of its principal and regular parts. 相似文献
97.
Nikolai N. Nikolaev Vladimir R. Zoller 《Zeitschrift fur Physik C Particles and Fields》1992,56(4):623-628
One expects a similarity of the energy dependence of the difference
tot(*p)–
tot(*n) for virtual (deep inelastic scatteringQ
2m
2) and real (Q
2=0) photons. Previous analysis of D structure functions with allowence for nuclear shadowing (NS) in the deuteron has led to conclusion that
tot(*p)–
tot(*n)<0>0>x<0.015. the=" early=" evidence=" from=" the=" real=" photoproduction=" data=">0.015.>
tot(p)–
tot(n)<0. we=" critically=" reexamine=" determinations=" of=" the=">0.>
tot(p)–
tot(n), using more accurate calculations of NS correction to
tot(D), and discuss a possibility of
tot(n)
tot(p) at moderately high energies. 相似文献
98.
In this paper the Agmon-Miranda maximum principle for solutions of strongly elliptic differential equations Lu = 0 in a bounded domain G with a conical point is considered. Necessary and sufficient conditions for the validity of this principle are given both for smooth solutions of the equation Lu = 0 in G and for the generalized solution of the problem Lu = 0 in G, D
k
v
u = gk on G (k = 0,...,m-1). It will be shown that for every elliptic operator L of order 2m > 2 there exists such a cone in n (n4) that the Agmon-Miranda maximum principle fails in this cone. 相似文献
99.
Vladimir Müller Pavel Pták Josef Tkadlec 《International Journal of Theoretical Physics》1992,31(5):843-854
LetL be a concrete (=set-representable) quantum logic. Letn be a natural number (or, more generally, a cardinal). We say thatL admits intrinsic coverings of the ordern, and writeL
C
n
, if for any pairA, BL we can find a collection {C
i
iI}, where cardI<n andC
i
L for anyiI, such thatA B=
il
C
i
. Thus, in a certain sense, ifLC
n
, then the rate of noncompatibility of an arbitrary pairA,BL is less than a given numbern. In this paper we first consider general and combinatorial properties of logics ofC
n
and exhibit typical examples. In particular, for a givenn we construct examples ofL
C
n+1\C
n
. Further, we discuss the relation of the classesC
n
to other classes of logics important within the quantum theories (e.g., we discover the interesting relation to the class of logics which have an abundance of Jauch-Piron states). We then consider conditions on which a class of concrete logics reduce to Boolean algebras. We conclude with some open questions. 相似文献
100.
Normen Peulecke Andreas Ohff Wolfgang Baumann Rhett Kempe Vladimir V. Burlakov Uwe Rosenthal 《Journal of organometallic chemistry》1996,520(1-2):235-239
The reaction of Cp2Zr(L)(η2-Me3SiC2) (L = THF, py) with equimolar amounts of H2C = CMe-CHO at room temperature depends strongly on the ligands L and the solvents that are used. With L = THF, in the THF solution the insertion product 1 was isolated, whereas by conducting the reaction in n-hexane solution an alkyne substitution with 1,4-coordination of the methacrolein takes place and the binuclear complex [ 2 was obtained. In conttrast, with L = py (a stronger ligand) only a 1:1 ratio of 1 and 2 was observed in both THF and in n-hexane. At 50°C complex 1 was converted into 2 and the alkyne was eliminated quantitatively.
Complexes 1 and 2 were characterized by IR and NMR spectroscopical measurements and 1 by an additional X-ray structure determination. 相似文献