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41.
Rong Jian SA Ke Chen WU* Ping LIU Chen Sheng LIN Chao Yong MANG State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences Fuzhou The Graduate school of the Chinese Academy of Sciences Beijing 《中国化学快报》2002,(12)
A series of tri-nuclear transition metal clusters with incomplete cubane-like configurations have been studied by TDDFT method. The calculations show that they have enormously large second-order polarizabilities () and are potential nonlinear optical materials for infrared double frequency conversion1. In this paper some tetra-nuclear transition metal clusters with cubane-like configurations, MCu3X4 (PPh3)3 (M=W, Mo; X= S, O, Cl, Se, Br), were studied by TDDFT method for a reference… 相似文献
42.
Let G be a graph with n(G) vertices and m(G) be its matching number.The nullity of G,denoted by η(G),is the multiplicity of the eigenvalue zero of adjacency matrix of G.It is well known that if G is a tree,then η(G) = n(G)-2m(G).Guo et al.[Jiming GUO,Weigen YAN,Yeongnan YEH.On the nullity and the matching number of unicyclic graphs.Linear Alg.Appl.,2009,431:1293 1301]proved that if G is a unicyclic graph,then η(G)equals n(G)-2m(G)-1,n(G)-2m(G),or n(G)-2m(G) +2.In this paper,we prove that if G is a bicyclic graph,then η(G) equals n(G)-2m(G),n(G)-2m(G)±1,n(G)-2m(G)±2or n(G)-2m(G) + 4.We also give a characterization of these six types of bicyclic graphs corresponding to each nullity. 相似文献
43.
A phenomenological theory for polarization flop in spiral multiferroic TbMnO<Subscript>3</Subscript>
A phenomenological Landau theory has been used to explain magnetic field-driven polarization flop in TbMnO 3. The Néel wall-like magnetic structure in spiral multiferroics induces a space-dependent internal magnetic field which exerts a torque on spins to rotate bc-spiral to ab-spiral. The external magnetic field is argued to be competing with easy axis anisotropy and the system stabilizes when anisotropy is minimum. With the help of Landau free energy with DM magnetoelectric coupling and a general ansatz for magnetization, the phenomenon of polarization flop has been explained. Relation between Tflop and critical magnetic field has been established and found to be in good agreement with the experiment. This could be an indication that anisotropy of the system is temperature- and magnetic field-dependent. 相似文献
44.
检验分子晶体非线性光学极化率的可加性,对于确认有向气体模型(Oriented-Gas Model) 具有重要的科学意义,对探索新型实用的分子非线性光学材料也有实际的意义。本文对尿素晶体中分子簇非线性光学极化率的可加性做了详尽的理论研究。首次做到了尿素分子最近邻排布团簇的非线性光学极化率的从头算,从而扩展了前人的工作。研究结果有效地确认了有向气体模型。同时,我们还提出了壳层结构模型 (Shell-Structure Model),用以解决有向气体模型中的缺陷,可实现更为有效可靠地计算晶体宏观非线性光学系数。 相似文献
45.
Could the New Absorption Cross Section of J/ψ Change the Aspect of Nuclear Absorption Mechanism
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The enlarged new absorption cross sections of J/ψ by π and ρ were put into the hadron and string cascade model, JPCIAE, and the J/ψ suppression factors in P-A, O-U, S-U and Pb-Pb minimum bias collisions at 200A GeV/c were calculated with nuclear absorption mechanism only. The results seem to indicate that, with new enlarged cross section it is still hard to change the aspect that nuclear absorption mechanism itself could not easily account for the J/ψ anomalous suppression in Pb-Pb collisions. 相似文献
46.
Qian Rong LI* Ting Hu ZHANG Robert S.WARD Structure Research Laboratory University of Science Technology of China Hefei Chemistry Department University of Wales Swansea Singleton Park Swansea SA PP UK 《中国化学快报》2001,(12)
Introduction 2, 3-Dichloro-5, 6-dicyanobenzoquinone (DDQ) can react with lignans of the mono- arylidene-butyrolactone1, aryltetralin2, dibenzylbutane3 and aryltetralin-butyrolactone4,5 series. We have studied the reactions of this reagent with podophyllotoxin 1, which is a well-known natural product on account of its long history of use in folk medicine and the biological activity of its many derivatives6. In particular, derivatives of 4-demethyl epipodophyllotoxin are used in cancer chemo… 相似文献
47.
48.
Sally A. Wasileski Michael J. Weaver Marc T. M. Koper 《Journal of Electroanalytical Chemistry》2001,500(1-2)
Density functional theory (DFT) using the finite cluster approach is utilized to compute binding energies, bond geometries, and vibrational properties of carbon monoxide adsorbed on Pt(111) as a function of the external interfacial field, focusing attention on the metal–CO bond itself. Comparison with electrode potential-dependent frequencies for the metal–CO (νM–CO) as well as the much-studied intramolecular C---O (νCO) vibration, as measured by in-situ Raman and infrared spectroscopy, facilitate their interpretation in terms of metal-chemisorbate bonding for this archetypal electrochemical system. Decomposing the calculated metal–CO binding energy and vibrational frequencies into individual orbital and steric repulsion components enables the role of such quantum-chemical interactions to the field- (and hence potential-) dependent bonding to be assessed. No simple relationship between the field(F)-dependent binding energies and the νM–CO frequencies is evident. While the DFT νM–CO–F slopes are negative at positive and small–moderate negative fields, reflecting the prevailing influence of back-donation, a νM–CO–F maximum is obtained at larger negative fields for atop CO, and a plateau for hollow-site CO. This Stark-tuning behavior reflects largely offsetting field-dependent contributions from π and σ surface bonding, and can also be rationalized on the basis of changes in the electrostatic component of νM–CO from increasing M–CO charge polarization. A rough correlation between the field-dependent νM–CO frequencies and the corresponding bond distances, rM–CO, is observed for hollow and atop CO in that rM–CO shortens towards less positive fields, but becomes near-constant at moderate–large negative fields. A more quantitative correlation between the field-dependent C---O frequencies and bond lengths is also evident. In harmony with earlier findings (and unlike the νM–CO–F behavior), the νCO–F dependence is due chiefly to changes in the back-donation bonding component. The overall vibrational frequency-field behavior predicted by DFT is also in semi-quantitative concordance with experimental potential-dependent spectra. 相似文献
49.
使用LUCIAE3.0模型模拟了SPS能区Pb+Pb和C+C在不同能量(Elab=20—200A GeV)和不同中心度下的重离子碰撞.并通过逐个事件的粒子温度涨落提取出了相应粒子的热容,发现对于同一碰撞系统,单位发射粒子的热容随碰撞能量的升高而下降直至饱和,随着碰撞参数b的增大而减小,而且发现单位发射粒子的热容具有随粒子质量的变大而变大的关系.同时还发现不同碰撞系统中同一种粒子具有相同的单位发射粒子热容,并给出了相应的解释. 相似文献
50.