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1.
F. Iachello S. Oss 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,19(3):307-314
We present a brief review of algebraic techniques developed and applied in molecular spectroscopy in the last five years.
We also outline perspectives for new applications of the Lie algebraic method in the first decade of the new century.
Received 21 November 2001 相似文献
2.
The first enantiospecific synthesis of allopupukeanones has been accomplished starting from 6-methylcarvone. A biogenetically patterned rearrangement of a pupukeanane to allopupukeanane was employed as the key step. 相似文献
3.
《Magnetic resonance in chemistry : MRC》2003,41(6):417-430
A systematic study of the one‐bond and long‐range J(C,C), J(C,H) and J(H,H) in the series of nine bicycloalkanes was performed at the SOPPA level with special emphasis on the coupling transmission mechanisms at bridgeheads. Many unknown couplings were predicted with high reliability. Further refinement of SOPPA computational scheme adjusted for better performance was carried out using bicyclo[1.1.1]pentane as a benchmark to investigate the influence of geometry, basis set and electronic correlation. The calculations performed demonstrated that classical ab initio SOPPA applied with the locally dense Dunning's sets augmented with inner core s‐functions used for coupled carbons and Sauer's sets augmented with tight s‐functions used for coupled hydrogens performs perfectly well in reproducing experimental values of different types of coupling constants (the estimated reliability is ca 1–2 Hz) in relatively large organic molecules of up to 11 carbon atoms. Additive coupling increments were derived for J(C,C), J(C,H) and J(H,H) based on the calculated values of coupling constants within SOPPA in the model bicycloalkanes, in reasonably good agreement with the known values obtained earlier on pure empirical grounds. Most of the bridgehead couplings in all but one bicycloalkane appeared to be essentially additive within ca 2–3 Hz while bicyclo[1.1.1]pentane demonstrated dramatic non‐additivity of ?14.5 Hz for J(C,C), +16.6 Hz for J(H,H) and ?5.5 Hz for J(C,H), in line with previous findings. Non‐additivity effects in the latter compound established at the SOPPA level should be attributed to the through‐space non‐bonded interactions at bridgeheads due to the essential overlapping of the bridgehead rear lobes which provides an additional and effective non‐bonding coupling path for the bridgehead carbons and their protons in the bicyclopentane framework. Copyright © 2003 John Wiley & Sons, Ltd. 相似文献
4.
The ultraviolet band systemsA
1Π-X
1Σ+ of P14N and P15N were excited in an electrodeless tube containing traces of phosphorus specpure nitrogen and neon using a microwave discharge
(2450 MHz). Bands of the isotopic species, P15N, were obtained using15N2 enriched to 95.5%. Rotational analyses of eleven bands of P14N and sixteen bands of P15N were carried out. Three perturbing statese
3Σ−,d
3Δ andb
3Π, arising from the lower valence configurations were identified from the observed perturbations in thev′=0–4 levels of theA
1Π state. Deperturbation studies led to the determination of molecular constants of the perturbing states. Vibrational assignments
of the perturbing states were made from isotope shift studies. 相似文献
5.
Hidetaka Tobita 《Journal of Polymer Science.Polymer Physics》2004,42(14):2801-2812
The matrix formula developed in the context of heterochain theory, M?w = M?wp + WF ( I ? M )?1 S , was applied to describe the molecular weight development during free‐radical multicomponent polymerization. All of the required probabilistic parameters are expressed in terms of the kinetic‐rate constants and the various concentrations associated with them. In free‐radical polymerization, the number of heterochain types, N, needs to be extrapolated to infinity, and such extrapolation is conducted with only three different N values. This matrix formula can be used as a benchmark test if other approximate approaches can give reasonable estimates of the weight‐average molecular weights. The moment equations with the average pseudo‐kinetic‐rate constants for branching and crosslinking reactions may provide poor estimates when the copolymer composition drift during polymerization is very significant. © 2004 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 42: 2801–2812, 2004 相似文献
6.
We show that an electron confined to a single finite parabolic quantum well in crossed electric and magnetic fields can behave as a double quantum well system. The magnetic field is parallel to the heterostructure layers and the electric field is perpendicular to those. For a suitable choice of both fields and quantum well width, the electron can be confined to a double quantum well effective potential that is very similar to the electronic potential model for diatomic molecules. The double quantum well spectrum is calculated using a numerical algorithm based on semiclassical methods. A physical interpretation of this quantum system is given based on the analogy to the electrons bound to diatomic molecules. 相似文献
7.
Semi-empirical molecular orbital calculations were carried out for the compounds (C2H5)3As, (C2H5)3Ga and RAsH2 (R = C2H5, i-C3H7, i-C4H9, and t-C4H9) by using the CNDO/2-U program, and their capability of β-elimination reaction is compared on the basis of the torsion energy to the transition state, electrostatic interactions and orbital overlapping between the central atom and the β-hydrogen, and bond order of the metal-carbon, and carbon-hydrogen bond. In the comparison of (C2H5)3As with (C2H5)3Ga, we found that the β-elimination of (C2H5)3As could hardly be expected to take place in the thermal decomposition. The capability of β-elimination would be smaller in C2H5AsH2 than that in (C2H5)3As. Moreover when the ethyl group is replaced by a t-butyl group in RAsH2, the β-elimination reaction appears to become more difficult and a large possibility for a radical process is suggested. 相似文献
8.
K. Rßner M. Hümmer A. Benkert A. Forchel 《Physica E: Low-dimensional Systems and Nanostructures》2005,30(1-2):159-163
We have successfully fabricated and characterized room temperature continuous wave (cw) GaInAsSb/AlGaAsSb distributed feedback lasers emitting in the wavelength region between 2.499 and 2.573 μm. To the best of our knowledge, this is the longest emission wavelength realized with a GaSb-based DFB laser diode. The laser structure used for DFB processing was grown by solid source molecular beam epitaxy. A DFB concept requiring no subsequent overgrowth step was used by defining first-order Cr-Bragg gratings laterally patterned to a ridge waveguide. Threshold currents smaller than 60 mA and room temperature cw output powers up to 6.5 mW were obtained. The laser diodes show single mode emission with side mode suppression ratios (SMSR) of up to 32 dB. 相似文献
9.
Pavla Fialová Inmaculada Robina Petr Sedmera Lucie Petrásková-Hušáková 《Tetrahedron letters》2005,46(50):8715-8718
Glycosyl azides are new efficient donors for glycosidases. Their high water solubility facilitates transglycosylations with comparable or better yields than common O-glycosides. The azido group totally changes the β-GalNAc-ase/β-GlcNAc-ase ratio in β-N-acetylhexosaminidases (from the usual 0.3-1.0 to <0.01), contrary to all known aglycons. 相似文献
10.
T. Bernhard 《Surface science》2006,600(9):1877-1883
The structure and magnetism of thin epitaxial Fe layers grown on Cu(0 0 1) is investigated by grazing scattering of fast H and He atoms. Information on the atomic structure of the film and substrate surfaces is obtained by making use of ion beam triangulation with protons. The magnetic behavior is studied via the polarization of light emitted after capture of spin-polarized electrons into excited atomic terms during scattering of He atoms. For the formation of bcc(1 1 0)-like Fe films at higher coverages, we detect differences in structural and magnetic properties for room and low temperature growth. We suggest that the crystalline structure depends on the film morphology and that Cu impurities affect the magnetic properties. 相似文献