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151.
High-level ab initio calculations are carried out to study the relative stability of the two hydrogen bonded structures of water-hydrogen sulfide complex, one with water as the proton donor (A) and the other with hydrogen sulfide as the proton donor (B). The results show that structure A is considerably more stable than B at the correlated level, which is in contrast with previous results obtained from Hartree-Fock calculations. 相似文献
152.
Tatsien Li 《Mathematical Methods in the Applied Sciences》2006,29(13):1543-1553
By means of a direct and constructive method based on the theory of semi‐global C2 solution, the local exact boundary observability and an implicit duality between the exact boundary controllability and the exact boundary observability are shown for 1‐D quasilinear wave equations with various boundary conditions. Copyright © 2006 John Wiley & Sons, Ltd. 相似文献
153.
Hong-Nian Li Xiao-Xiong WangWang-Feng Ding 《Journal of Electron Spectroscopy and Related Phenomena》2006
Using X-ray photoemission measurements, we have determined the attenuation length of C 1s photoelectrons in C60 film to be 21.5 Å with the incident photon energy of Mg Kα radiation. The inelastic mean free path calculated with the TPP-2M algorithm coincides fairly well with the experimentally determined attenuation length, indicating the validity of the algorithm to fullerene and fullerides. The inelastic mean free paths for some fullerides, i.e. K3C60, K6C60, Ba4C60, Sm2.75C60 and Sm6C60 are calculated to help the quantitative analyses of the photoemission spectra for these compounds. 相似文献
154.
155.
For approximate wave functions, we prove the theorem that there is a one‐to‐one correspondence between the constraints of normalization and of the Fermi–Coulomb and Coulomb hole charge sum rules at each electron position. This correspondence is surprising in light of the fact that normalization depends on the probability of finding an electron at some position. In contrast, the Fermi–Coulomb hole sum rule depends on the probability of two electrons staying apart because of correlations due to the Pauli exclusion principle and Coulomb repulsion, while the Coulomb hole sum rule depends on Coulomb repulsion. We demonstrate the theorem for the ground state of the He atom by the use of two different approximate wave functions that are functionals rather than functions. The first of these wave function functionals is constructed to satisfy the constraint of normalization, and the second that of the Coulomb hole sum rule for each electron position. Each is then shown to satisfy the other corresponding sum rule. The significance of the theorem for the construction of approximate “exchange‐correlation” and “correlation” energy functionals of density functional theory is also discussed. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 相似文献
156.
The microstructure evolution of decagonal quasicrystals in Al72Ni12Co16 alloy was investigated by the electromagnetic melting and cyclic superheating method. Single-phase decagonal quasicrystals have been obtained when the undercoolings were larger than 60 K. The decagonal quasicrystals formed at various undercoolings show different microstructural morphologies. Furthermore, grain refinement was found near the undercooling of 120 K. Based on current thermodynamic and dendrite growth theories, a dimensionless superheating parameter was adopted to explain the effect of processing conditions on the microstructure of Al72Ni12Co16 alloy. The result indicate that the fine equiaxied microstructure of decagonal quasicrystal (D-phase) formed near on undercooling of 120 K originates from the break-up of dendrites. 相似文献
157.
158.
159.
属性区间识别理论模型研究及其应用 总被引:15,自引:3,他引:12
根据程乾生教授创立的属性识别理论模型[1] ,提出了属性测度区间的概念 ,建立了属性区间识别理论模型 ,并在自然科学学术期刊质量评价中进行了应用 . 相似文献
160.
CHEN Zhi-hong XU Li BA Xue-qing ZENG Xian-lu 《高等学校化学研究》2006,22(3):302-307
Introduction Migrationandrecruitmentofleukocytesfromblood toinflammatorylesionsitesaresequentiallyregulated byadhesionmoleculesandtheirreceptors[1].These lectinfamilyplaysamajorroleininitiatingattachement ofneutrophilstotheactivatedendothelium.P selectin,… 相似文献