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41.
42.
Teik-Cheng Lim 《Czechoslovak Journal of Physics》2004,54(5):553-559
A theoretical relation between the Bauer-Maysenholder-Seeger (BMS) and the Biswas-Hamann (BH) potential function has been developed herein for the case of 2-body interaction. By equating derivatives of these two potential functions for the 2-body part, a loose form of BMS is expressed in terms of BH parameters with a scaling factor. The validity of the developed parametric relationships has been graphically demonstrated, and the suitability discussed with reference to the extent and direction of bond distortion. 相似文献
43.
The millimeter wave spectrum of the isotopically substituted CO dimer, (13C16O)2, has been studied for the first time, confirming and extending a recent infrared study. Eighty-seven transitions in the 77-180 GHz region have been assigned and analyzed in terms of a model-independent term value scheme involving 57 rotational levels with J=0-8. The levels can be classified into 7 “stacks” which have symmetry classifications of either A−/B+ or A+/B− and K-values of either 0 or 1. For the normal isotope, symmetry and nuclear spin statistics cause alternate rotational levels to be missing, but for (13C16O)2 all levels are present with an intensity alternation of 1:3 between A and B symmetries. The four A−/B+ stacks have not previously been observed, and the lowest of them establishes the tunneling splitting of (13C16O)2 to be 3.769 cm−1, slightly larger than the (12C16O)2 value of 3.731 cm−1. A large amount of precise experimental data is now available for the CO dimer, which should lead to greater theoretical insight into its structure and tunneling dynamics. 相似文献
44.
Michael C. W. Chan Dr. 《化学:亚洲杂志》2008,3(1):18-27
The notion of weak attractive ligand–polymer interactions is introduced, and its potential application, importance, and conceptual links with “cooperative” ligand–substrate interactions are discussed. Synthetic models of weak attractive ligand–polymer interactions are described, in which intramolecular weak C? H???F? C interactions (the existence of which remains contentious) have been detected by NMR spectroscopy and neutron and X‐ray diffraction experiments. These C? H???F? C interactions carry important implications for the design of catalysts for olefin polymerization, because they provide support for the practical feasibility of ortho‐F???Hβ ligand–polymer contacts proposed for living Group 4 fluorinated phenoxyimine catalysts. The notion of weak attractive noncovalent interactions between an “active” ligand and the growing polymer chain is a novel concept in polyolefin catalysis. 相似文献
45.
András Sütő 《Journal of statistical physics》2003,112(1-2):375-396
We study condensation of trapped bosons in the limit when the number of particles tends to infinity. For the noninteracting gas we prove that there is no phase transition in any dimension, but in any dimension, at any temperature the system is 100% condensated into the one-particle ground state. In the case of an interacting gas we show that for a family of suitably scaled pair interactions, the Gross–Pitaevskii scaling included, a less-than-100% condensation into a single-particle eigenstate, which may depend on the interaction strength, persists at all temperatures. 相似文献
46.
Image potential resonances on the Sn/Ge(1 1 1) α-phase are investigated by two closely related methods: specular electron reflection and so-called selective electron scattering. Electrons from image resonances are detected on this surface at 120 and 300 K, i.e. below and above the phase transition at about 200 K. The dispersion of the image resonances reveals at these two temperatures equivalent effective electron masses, which are characteristic for this type of electronic surface states. The results of the two methods are consistent according to the similarity of the scattering processes. Changes in the loss peak intensity with the annealing temperature are assigned to the surface quality and are reflected by characteristic photoemission intensities. 相似文献
47.
Jarosł Spychała 《Research on Chemical Intermediates》2007,33(6):481-486
Evidence for a stereoinduction profile of the reaction of N-methyl-1,3-diaminopropane with acyl chlorides has been provided. A possibility to engage in intramolecular CH2⋯HN and Cl⋯H-N interactions and the proton migration process to the methylamino group leads to the E secondary amides carrying the N⋯H+⋯N or N-H⋯N bridges, that show unusual spectroscopic images. Empirical relations between the Δδ
C chemical shift differences, the polarizability of the CO(S) groups and hydrogen bonding strength have been found. Both 1H-15N-GHSQC and GHMBC experiments provide insight into the nature of hydrogen bonding and confirm the cyclic array of atoms. 相似文献
48.
Lu KangAlison R. Keimowitz Michaeleen R. MunrowStewart E. Novick 《Journal of Molecular Spectroscopy》2002,213(2):122-129
The rotational spectra of the argon acetone weakly bound complex was studied by pulsed jet Fabry-Perot Fourier transform microwave spectroscopy. Over 500 transitions of the complex were measured between 5.5 and 26 GHz from J=2-1 to J=12-11. The two methyl groups undergo hindered internal rotation resulting in four or five internal rotation states. The microwave transitions are within these states, resulting in a splitting of each rotational transition into four and sometimes five distinct transitions. The three-fold barrier to internal rotation is determined to be 260 cm−1, 2% less than the 266 cm−1 barrier in acetone itself. The structure of the complex has the argon atom above the heavy atom plane of the acetone, 3.52 Å from the CO bond and approximately in the Cs plane, which is perpendicular to the CCC plane of acetone. 相似文献
49.
Electronic structure spin-polarized calculations were performed for 79-atoms embedded clusters representing the ordered intermetallic compound FeNi, the fcc Fe-rich disordered alloy Fe85Ni15 in an antiferromagnetic (AFM) configuration, and the ferromagnetic (FM) disordered alloy Fe50Ni50. The spin-polarized discrete variational method (DVM) in Density Functional theory was employed. Spin magnetic moments, as well as the 57Fe Mössbauer hyperfine parameters isomer shift and magnetic hyperfine fields, were obtained from the calculations. For FM Fe50Ni50, the effect of pressure on the hyperfine field and on the isomer shift was investigated, for three different local atomic configurations surrounding the 57Fe probe atom. In the case of the isomer shift, the calculated values were compared to reported experimental data. 相似文献
50.
In recent years a two-scale expansion was established to study reactions of the type NN→NNπ within chiral perturbation theory. Then the diagrams of some subclasses that are invariant under the choice of the pion field no longer appear at the same chiral order. In this Letter we show that the proposed expansion still leads to well defined results. We also discuss the appropriate choice of the heavy baryon propagator. 相似文献