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791.
792.
Christoph van Wüllen 《International journal of quantum chemistry》1996,58(2):147-152
The performance of effective core potentials adjusted at the Hartree-Fock level but applied in density functional calculations has been tested in a set of calculations using various basis sets and/or core potentials. Test molecules have been the first-row transition-metal carbonyls Cr(CO)6, Fe(CO)5, and Ni(CO)4 and the second-row carbonyls Mo(CO)6, Ru(CO)5, and Pd(CO)4. Only “small-core” potentials have been used, and these are able to reproduce molecular structures and bond energies from all-electron calculations. Relativistic effects have been estimated for the second-row carbonyls by using quasi-relativistic core potentials. © 1996 John Wiley & Sons, Inc. 相似文献
793.
Celest Samyn Goedele Claes Marcel van Beylen Anneleen De Wachter Andre Persoons 《Macromolecular Symposia》1996,102(1):145-158
The synthesis and second harmonic coefficients, d3,1 and d3,3 as well as the related susceptibilities χ(2)zzz of five series of (NLO-dye methacrylate)-(methyl methacrylate) copolymers were investigated. The NLO-chromophores bound covalently to the polymer backbone were 5-(2,2-dicyanovinyl)-or 4-(2-cyano-2-methoxycarbonyl)vinyl-1-piperidino-2-thiophene (P1 and P2), 4-nitro-4′-alkoxy-stilbene (P3), 4-nitro-3′-methoxy-4′-alkoxystilbene (P4) and 4-nitro-4′-alkoxy-α-cyano stilbene (P5). The second order nonlinear optical properties of corona-poled aligned thin polymer films, using a needle electrode in order to induce noncentrosymmetry, were evaluated. Nonlinear susceptibilities, χ(2)zzz, of the films were derived from the analysis of full-angle Maker fringe patterns at 1064 nm, χ(2)zzz values as high as 1.98×10−7 esu for P2 copolymers and of 1.19×10−7 esu for P3 copolymers could be achieved. 相似文献
794.
The deformation and toughness of amorphous glassy polymers is discussed in terms of both the molecular network structure and the microscopic structure at length scales of 50–300 nm. Two model systems were used: polystyrene-poly(2,6-dimethyl-1,4-phenylene ether) blends (PS-PPE; where PS possesses a low entanglement density and PPE a relatively high entanglement density) and epoxides based on diglycidyl ether of bisphenol A (DGEBA) with crosslink densities comparable with up to values much higher than the thermoplastic model system. The microscopic structure was controlled by the addition of different amounts of non-adhering core-shell-rubber particles. Toughness is mainly determined by the maximum macroscopic draw ratio since the yield stress of most polymers approximately is identical (50–80 MPa). It is shown that the theoretical maximum draw ratio, derived from the maximum (entanglement or crosslink) network deformation, is obtained macroscopically when the characteristic length scale of the microstructure of the material is below a certain dimension; i.e. the critical matrix ligament thickness between added non-adhering rubbery particles (‘holes’). The value of the critical matrix ligament thickness (IDc) uniquely depends on the molecular structure: at an increasing network density, IDc increases independent of the nature of the network structure (entanglements or crosslinks). A simple model is presented based on an energy criterion to account for the phenomenon of a critical ligament thickness and to describe its strain-rate and temperature dependency. 相似文献
795.
796.
797.
CPMAS-DD 13C NMR spectroscopy was used to examine the mobility of poly(dimethylsiloxane) adsorbed on silica gel (PDMS/SiO2) at submonolayer coverages. The spin-lattice relaxation time in the rotating frame (T1ρH) decreased linearly with increasing loading. This is consistent with a decrease in the mobility of the polymer segments as the loading is increased. The decrease in mobility results from interpolymer interference. We propose a model that explains these results in terms of a surface intrinsic viscosity that incorporates the polymer-polymer interactions on the surface. 相似文献
798.
Journal of Statistical Physics - We construct for the first time examples of non-frustrated, two-body, infinite-range, one-dimensional classical lattice–gas models without periodic... 相似文献
799.
Y. S. Wang P. Bennema M. N. Zheng C. M. Fu P. van der Linden 《Crystal Research and Technology》1993,28(7):1015-1020
A mechanism of high-Tc superconductivity related to the perovskite crystal structure is proposed by a “phonon attenuation model”, which means that in the perovskite-like crystal structure, a number of “ordering” vacancies or holes occur due to the non-stoichiometric structure features. Such a reticular “spongly-like” structure facilitates lattice thermovibration attenuation perovskite (phonon attenuation) during temperature reduction. This leads to an abrupt drop of the resistivity, owing to the conduction electrons transmitted through the media without collision with irregularities in the lattice due to the lattice thermovibration. This probably is the main reason for high-Tc superconductivity of the perovskite cuprates. 相似文献
800.