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71.
The He1 photoelectron (PE) spectra of both 2(5H) furanone and itstrans-chair-dimeric-compound (t-c-DFN) are reported. The assignment of the PES bands is made on the basis of band shapes, the PES results of the molecules
which have the similar atomic groups, and the restricted Hartree-Fock (RHF) calculations for the molecules studied. From the
results of both PES experimental and theoretical calculations, it is proved that the ionization potential (IPS) of the HOMO
for the dimeric-compound is lower than that of the HOMO for the monomer. And the total energy computed for thet-c-DFN is the lowest in the four possible configurations of dimeric-compounds of 2(5H) furanone. Therefore the synthesis oft-c-DFN is also the easiest.
Project supported by the National Natural Science Foundation of China. 相似文献
72.
Huai-Dong Cao 《Advances in Mathematics》2007,211(2):794-818
In this paper we prove a compactness result for compact Kähler Ricci gradient shrinking solitons. If (Mi,gi) is a sequence of Kähler Ricci solitons of real dimension n?4, whose curvatures have uniformly bounded Ln/2 norms, whose Ricci curvatures are uniformly bounded from below and μ(gi,1/2)?A (where μ is Perelman's functional), there is a subsequence (Mi,gi) converging to a compact orbifold (M∞,g∞) with finitely many isolated singularities, where g∞ is a Kähler Ricci soliton metric in an orbifold sense (satisfies a soliton equation away from singular points and smoothly extends in some gauge to a metric satisfying Kähler Ricci soliton equation in a lifting around singular points). 相似文献
73.
A semiclassical reactive flux method for the calculation of condensed phase activated rate constants
A semi classical reactive flux algorithm for calculating thermally activated rate constants is presented which is based on a semi-classical transition state theory due to Chapman, Garrett and Miller [J. Chem. Phys. 63 (1975) 2710]. This reactive flux technique, when combined with the semiclassical TST, enables one to describe dynamical recrossings of the transition state on the same footing as tunneling effects. Most importantly, the method is readily applied to nonlinear multidimensional systems over a wide range of temperatures. It will be shown that the method works very well for a variety of existing models. 相似文献
74.
75.
The kinetics of C6H5 reactions with n‐CnH2n+2 (n = 3, 4, 6, 8) have been studied by the pulsed laser photolysis/mass spectrometric method using C6H5COCH3 as the phenyl precursor at temperatures between 494 and 1051 K. The rate constants were determined by kinetic modeling of the absolute yields of C6H6 at each temperature. Another major product C6H5CH3 formed by the recombination of C6H5 and CH3 could also be quantitatively modeled using the known rate constant for the reaction. A weighted least‐squares analysis of the four sets of data gave k (C3H8) = (1.96 ± 0.15) × 1011 exp[?(1938 ± 56)/T], and k (n‐C4H10) = (2.65 ± 0.23) × 1011 exp[?(1950 ± 55)/T] k (n‐C6H14) = (4.56 ± 0.21) × 1011 exp[?(1735 ± 55)/T], and k (n?C8H18) = (4.31 ± 0.39) × 1011 exp[?(1415 ± 65)T] cm3 mol?1 s?1 for the temperature range studied. For the butane and hexane reactions, we have also applied the CRDS technique to extend our temperature range down to 297 K; the results obtained by the decay of C6H5 with CRDS agree fully with those determined by absolute product yield measurements with PLP/MS. Weighted least‐squares analyses of these two sets of data gave rise to k (n?C4H10) = (2.70 ± 0.15) × 1011 exp[?(1880 ± 127)/T] and k (n?C6H14) = (4.81 ± 0.30) × 1011 exp[?(1780 ± 133)/T] cm3 mol?1 s?1 for the temperature range 297‐‐1046 K. From the absolute rate constants for the two larger molecular reactions (C6H5 + n‐C6H14 and n‐C8H18), we derived the rate constant for H‐abstraction from a secondary C? H bond, ks?CH = (4.19 ± 0.24) × 1010 exp[?(1770 ± 48)/T] cm3 mol?1 s?1. © 2003 Wiley Periodicals, Inc. Int J Chem Kinet 36: 49–56, 2004 相似文献
76.
Three-dimensional (3-D) ZnO random-wall nanostructures and one-dimensional (1-D) ZnO nanorods were prepared on silicon substrates by a simple solid-vapour phase thermal sublimation technique. Optical pumped random lasing has been observed in the ZnO random-wall arrays with a threshold intensity of 0.38 MW/cm2 in the emission wavelength from 380 to 395 nm. The optical gain was attributed to the closed-loop scattering and light amplification of the ZnO random-wall. The experimental result suggests that the morphology of nanostructure is the key factor to effect random lasing. 相似文献
77.
78.
A novel algorithm, alternatively minimizing coupled vector (COV) resolution error and PARAFAC error algorithm, is proposed in this paper. This algorithm can overcome the problem of slow convergence and is insensitive to the estimation of component number, such problems are unavoidable while using the traditional parallel factors analysis (PARAFAC) algorithm. In other words, this algorithm is capable of improving the computing speed and providing accurate resolutions provided that the number of factors used in the computation is no less than that of the actual underlying ones. The characteristic performances were demonstrated with a novel fluorescence data array. 相似文献
79.
The authors establish the Hilbertian invariance principle for the empirical process of a stationary Markov process, by extending the forward-backward martingale decomposition of Lyons-Meyer-Zheng to the Hilbert space valued additive functionals associated with general non-reversible Markov processes. 相似文献
80.
Applying multi-electrode-pair pulse TEA CO2 laser to one optical resonance cavity will have several advantages over traditional method, including higher gain, shorter pulse discharge time interval, and in particular, continuous adjustable time interval of multi-pulse laser output can be achieved without high vacuum condition. To improve laser's working stabilization, we proposed new approaches to optimize laser structure design and discharge pulse time interval selection. 相似文献