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密度泛函方法在描述色散相互作用中的发展 被引量:1
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作者 张彩华 陈鲁生 《山东化工》 CAS 2013年第5期34-35,共2页
近年来,研究者们投入对物理与化学重要性的伦敦色散相互作用密度发函理论方法的发展热潮中。这里,我们对主要的一些包含色散的密度泛函理论方法进行了讨论。与基于波函数的电子结构方法的比较表明,针对大分子体系,色散校正密度泛函可以... 近年来,研究者们投入对物理与化学重要性的伦敦色散相互作用密度发函理论方法的发展热潮中。这里,我们对主要的一些包含色散的密度泛函理论方法进行了讨论。与基于波函数的电子结构方法的比较表明,针对大分子体系,色散校正密度泛函可以达到预期准确性。 展开更多
关键词 色散相互作用 密度泛函方法 电子结构方法
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氢分子间色散相互作用能的自然轨道泛函
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作者 盛晓伟 《原子与分子物理学报》 CAS 北大核心 2022年第3期10-15,共6页
理论上对分子间色散相互作用能的精确计算一直是个难点问题.密度矩阵泛函基于非定域量一阶密度矩阵为基本变量,它与色散相互作用起源于电子间的非定域关联特性相吻合.论文以最简单的氢分子为研究对象,通过分析两相互平行的氢分子间色散... 理论上对分子间色散相互作用能的精确计算一直是个难点问题.密度矩阵泛函基于非定域量一阶密度矩阵为基本变量,它与色散相互作用起源于电子间的非定域关联特性相吻合.论文以最简单的氢分子为研究对象,通过分析两相互平行的氢分子间色散相互作用能,构造出了该体系中色散相互作用能的自然轨道泛函.结果表明:描述该体系中色散相互作用能的自然轨道泛函形式为包含有4个轨道的非交换和库伦积分.该结果对发展色散相互作用能的密度矩阵泛函理论具有重要的参考价值. 展开更多
关键词 氢分子 色散相互作用 密度矩阵泛函
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色散作用能的推导 被引量:1
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作者 周英彦 温传庚 赵宝明 《大学物理》 1998年第3期8-11,共4页
对两个振动频率与极化系数不同的三维振子的色散作用能给出了一种简明的推导.
关键词 色散 色散相互作用 能维振子 固体物理
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S掺杂纳米多孔碳的光催化活性:表面化学和孔隙率的重要性(英文) 被引量:1
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作者 Teresa J.Bandosz Mykola Seredych 《催化学报》 SCIE EI CAS CSCD 北大核心 2014年第6期807-814,共8页
This minireview summarizes our recent findings on the photoactivity of S-doped nanoporous carbons. The materials were either synthesized from the sulfur-containing polymers or obtained by heat treatment of commercial ... This minireview summarizes our recent findings on the photoactivity of S-doped nanoporous carbons. The materials were either synthesized from the sulfur-containing polymers or obtained by heat treatment of commercial carbon with hydrogen sulfide. Their surface was extensively charac terized from the points of view of its surface chemistry, porosity, morphology, and electronic properties. The carbons showed enhanced activity towards oxidation of arsine and removal of diben-zothiophenes from model diesel fuel. The latter were oxidized to various oxygen containing intermediates and the cleavage of C–C bonds in aromatic ring was detected when carbon with adsorbed species was exposed to UV or visible light. Irradiation resulted in generation of photocurrent in a broad range of wavelength. The presence of sulfur led to the reduction of oxygen and contributed to an increased capacitive performance. We link these effects to the presence of reduced sulfur in the small pores which enhances the dispersive interactions via inducing a positive charge to carbon atoms, to sulfur in oxygenated forms which contribute to Faradaic reactions and increase the polar interactions, and to the hydrophobicity of a surface in small pores where oxygen can be reduced by excited electrons from chromophoric-like sulfur containing groups. 展开更多
关键词 光催化活性 表面化学 多孔碳 孔隙率 纳米 掺杂 色散相互作用 聚合物合成
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Multi-component Entangled State Generation for Three-Level Atomic System with Hyperfine Structure via Dispersive Interactions
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作者 YANGWen-Xing LIJia-Hua JINLi-Xia 《Communications in Theoretical Physics》 SCIE CAS CSCD 2004年第4X期517-520,共4页
We discuss the generation of certain kinds of multi-component entangled states for three-level atomic system with hyperfine structure. The method proposed here is based on the interactions of dispersive cavity with on... We discuss the generation of certain kinds of multi-component entangled states for three-level atomic system with hyperfine structure. The method proposed here is based on the interactions of dispersive cavity with only one atom driven by a strong classical field. It is shown that, with a judicious choice of the cavity detuning and applied coherent field detuning, the atom can interact dispersively with the quantized field but the classical driving field gives rise to the creation or destruction of photons conditional on the state of the system. In comparison with previous schemes,our method is likely to be extremely easy to realize in 展开更多
关键词 三层原子系统 多组分纠缠态 超精细结构 原子物理学 色散相互作用
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通过驱动单个原子实现类自旋的腔场GHZ态
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作者 文定忠 王程宇 《常德师范学院学报(自然科学版)》 2000年第4期17-18,共2页
提出一种利用经典场驱动单个二能级原子与 3个单模腔场发生色散相互作用 ,最后对原子进行选择性测量 ,从而实现类自旋的腔场GHZ态的制备。利用现有的腔QED技术 ,加上对原子的激光操纵—Stark效应和Rabi频率的交替控制 。
关键词 驱动原子 腔场GHZ态 色散相互作用 StAnk效应 选择性测量 RABI频率 纠缠态 类自旋 哈密顿算符
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H-ZSM-5上胺和吡啶吸附的理论研究
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作者 李会欣 邹子健 +1 位作者 何炜姗 王寒露 《山东化工》 CAS 2021年第1期50-52,共3页
通过ONIOM计算,研究了胺和吡啶在H-ZSM-5上的几何构型和吸附焓。考虑了5T∶46T,8T∶46T和12T∶46T簇模型。测试了使用不同密度泛函理论如:B3LYP(-D),M06-2X(-D)和ωB97X-D计算H-ZSM-5吸附胺和吡啶的吸附焓。计算结果表明,由于对色散相... 通过ONIOM计算,研究了胺和吡啶在H-ZSM-5上的几何构型和吸附焓。考虑了5T∶46T,8T∶46T和12T∶46T簇模型。测试了使用不同密度泛函理论如:B3LYP(-D),M06-2X(-D)和ωB97X-D计算H-ZSM-5吸附胺和吡啶的吸附焓。计算结果表明,由于对色散相互作用的描述不足,B3LYP和M06-2X无法描述实验测定的吸附焓,添加D3校正可以改善结果。 展开更多
关键词 分子筛 吸附焓 色散相互作用
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Exact Solutions and Coherence Structures of Generalized Breor-Kaup Equations
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作者 ZHENG Qiang ZHANG Xiao-Ping REN Zhong-Zhou 《Communications in Theoretical Physics》 SCIE CAS CSCD 2008年第12期1283-1286,共4页
Using the mapping method based on q-deformed hyperbolic functions,the exact solutions of generalizedBreor-Kaup equations are obtained.Based on the solutions,two coherent structures,periodic-branch kink and non-propaga... Using the mapping method based on q-deformed hyperbolic functions,the exact solutions of generalizedBreor-Kaup equations are obtained.Based on the solutions,two coherent structures,periodic-branch kink and non-propagating kink,have been obtained.Moreover,one solitonal interaction form,two line solitons interaction on the kinkbackground,has been found. 展开更多
关键词 mapping method periodic-branch kink non-propagating kink soliton interaction background
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Deterministic Generation of Quantum State Transfer Between Spatially Separated Single Molecule Magnets
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作者 宋佩君 吕新友 +2 位作者 黄培 郝向英 杨晓雪 《Communications in Theoretical Physics》 SCIE CAS CSCD 2010年第8期278-286,共9页
We propose a new scheme for realizing deterministic quantum state transfer (QST) between two spatially separated single molecule magnets (SMMs) with the framework of cavity quantum eleetrodynamics (QED). In the ... We propose a new scheme for realizing deterministic quantum state transfer (QST) between two spatially separated single molecule magnets (SMMs) with the framework of cavity quantum eleetrodynamics (QED). In the present scheme, two SMMs are trapped in two spatially separated optical cavities coupled by an optical fiber. Through strictly numerically simulating, we demonstrate that our scheme is robust with respect to the SMMs' spontaneous decay and fiber loss under the conditions of dispersive SMMs-field interaction and strong coupling of cavity fiber. In addition, we also discuss the influence of photon leakage out of cavities and show that our proposal is good enough to demonstrate the generation of QST with high fidelity utilizing the current experimental technology. The present investigation provides research opportunities for realizing QST between solid-state qubits and may result in a substantial impact on the progress of solid-state-based quantum communications network. 展开更多
关键词 quantum state transfer cavity QED single molecule magnet
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Phonon States and Dispersive Spectra of Polar Optical Phonons in Quasi-One-Dimensional Nanowires of Wurtzite ZnO and Zinc-Blend MgO Semiconductors
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作者 张立 《Communications in Theoretical Physics》 SCIE CAS CSCD 2011年第1期176-184,共9页
Within the framework of the macroscopic dielectric continuum model and Loudon's uniaxial crystal model, the phonon modes of a wurtzite/zinc-blende one-dimensional (1D) cylindrical nanowire (NW) are derived and st... Within the framework of the macroscopic dielectric continuum model and Loudon's uniaxial crystal model, the phonon modes of a wurtzite/zinc-blende one-dimensional (1D) cylindrical nanowire (NW) are derived and studied. The analytical phonon states of phonon modes are given. It is found that there exist two types of polar phonon modes, i.e. interface optical (IO) phonon modes and the quasi-confined (QC) phonon modes existing in 1D wurtzite/zinc-blende NWs. Via the standard procedure of field quantization, the Fr6hlich electron-phonon interaction Hamiltonians are obtained. Numerical calculations of dispersive behavior of these phonon modes on a wurtzite/zinc-blende ZnO/MgO NW are performed. The frequency ranges of the IO and QC phonon modes of the ZnO/MgO NWs are analyzed and discussed. It is found that the IO modes only exist in one frequency range, while QC modes may appear in three frequency ranges. The dispersive properties of the IO and QC modes on the free wave-number kz and the azimuthal quantum number m are discussed. The analytical Hamiltonians of electron-phonon interaction obtained here are quite useful for further investigating phonon influence on optoelectronics properties of wurtzite/zinc-blende 1D NW structures. 展开更多
关键词 ZnO/MgO nanowires surface optical and quasi-confine phonon modes electron-phonon interactions
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Detections of the Atomic States via the Phase Shifts of Transmitted Photons Through a Cavity
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作者 黄劲松 李艳玲 韦联福 《Communications in Theoretical Physics》 SCIE CAS CSCD 2013年第11期601-606,共6页
We propose an approach to detect an unknown quantum state of the atom(s) by measuring the phase shifts of the transmitted photons through a dispersively-coupled cavity. In the framework of the input-output theory, we ... We propose an approach to detect an unknown quantum state of the atom(s) by measuring the phase shifts of the transmitted photons through a dispersively-coupled cavity. In the framework of the input-output theory, we derive the relations between the phase shifts of the transmitted photons and the states of the atom(s) in the cavity. It is shown that due to the dispersive interaction between the cavity and the atom(s), information about the atomic state can then be extracted by measuring the phase shifts of the transmitted photons through the cavity. The feasibility of the proposal is also discussed with the experimental parameters by numerical method. 展开更多
关键词 phase shift measurement cavity quantum electrodynamics
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Study and verification on dispersion coefficient in wave field
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作者 SHEN LiangDuo ZOU ZhiLi 《Science China(Technological Sciences)》 SCIE EI CAS 2012年第5期1443-1454,共12页
Transport and diffusion caused by coastal waves have different characteristics from those induced by flows. Through solving the vertical diffusion equation by an analytic method, this paper infers a theoretical formul... Transport and diffusion caused by coastal waves have different characteristics from those induced by flows. Through solving the vertical diffusion equation by an analytic method, this paper infers a theoretical formula of dispersion coefficient under the combined action of current and waves. It divides the general dispersion coefficient into six parts, including coefficients due to tidal current, Stokes drift, wave oscillation and interaction among them. It draws a conclusion that the contribution of dispersive effect induced by coastal waves is mainly produced by Stokes drift, while the contributions to time-averaged dispersion coefficient due to wave orbital motion and interaction between current and waves are very small. The results without tidal current are in agreement with the numerical and experimental results, which proves the correctness of the theoretical derivation. This paper introduces the variation characteristics of both the time-averaged and oscillating dispersion coefficients versus relative water depth, and demonstrates the physical implications of the oscillating mixing coefficient due to waves. We also apply the results to the costal vertical circulation and give its characteristics compared to Stokes drift. 展开更多
关键词 dispersion coefficient longitudinal dispersion unsteady flow WAVE
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Electromagnetically Induced Transparency of Two Intense Circularly-Polarized Lasers in Cold Plasma: Beat-Wave Second Harmonic Effect
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作者 N.Sepehri Javan L.Akbari 《Communications in Theoretical Physics》 SCIE CAS CSCD 2014年第2期246-252,共7页
In the present paper the problem of nonlinear interaction of two mildly-relativistic circularly polarized lasers in a cold plasma is studied in order to investigate electromagneticaily induced transparency (EIT). Ba... In the present paper the problem of nonlinear interaction of two mildly-relativistic circularly polarized lasers in a cold plasma is studied in order to investigate electromagneticaily induced transparency (EIT). Based on a relativistic kinetic model, by expansion of relativistic Lorentz factor in terms of lasers amplitude, we obtain the coupled nonlinear dispersion relations. It is observed that due to resonance in the second harmonic of plasma beat-wave, the new EIT pass-band is created in the high intensities of lasers. The effect of amplitude and frequency variation on the dispersion is numerically investigated. 展开更多
关键词 EIT laser-plasma interaction beat-wave DISPERSION second harmonic
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