期刊文献+
共找到752篇文章
< 1 2 38 >
每页显示 20 50 100
Application of periodic orbit theory in chaos-based security analysis 被引量:3
1
作者 龙敏 丘水生 《Chinese Physics B》 SCIE EI CAS CSCD 2007年第8期2254-2258,共5页
Chaos-based encryption schemes have been studied extensively, while the security analysis methods for them are still problems to be resolved. Based on the periodic orbit theory, this paper proposes a novel security an... Chaos-based encryption schemes have been studied extensively, while the security analysis methods for them are still problems to be resolved. Based on the periodic orbit theory, this paper proposes a novel security analysis method. The periodic orbits theory indicates that the fundamental frequency of the spiraling orbits is the natural frequency of associated linearized system, which is decided by the parameters of the chaotic system. Thus, it is possible to recover the plaintext of secure communication systems based on chaotic shift keying by getting the average time on the spiraling orbits. Analysis and simulation results show that the security analysis method can break chaos shift keying secure communication systems, which use the parameters as keys. 展开更多
关键词 periodic orbit theory secure communication chaos-based security analysis
下载PDF
Variational Calculation of the Doubly-Excited States Nsnp of He-Like Ions via the Modified Atomic Orbitals Theory 被引量:1
2
作者 Abdourahmane Diallo Ibrahima Sakho +2 位作者 Jean Kouhissoré Badiane Mamadou Diouldé Ba Modou Tine 《Journal of Modern Physics》 2021年第2期105-121,共17页
In this paper, we have declined the formalism of the method of the Modified Atomic Orbital Theory (MAOT) applied to the calculations of energies of doubly excited states 2<em>snp</em>, 3<em>snp</e... In this paper, we have declined the formalism of the method of the Modified Atomic Orbital Theory (MAOT) applied to the calculations of energies of doubly excited states 2<em>snp</em>, 3<em>snp</em>, and 4<em>snp</em> Helium-like systems. Then we also applied the variational procedure of the Modified Atomic Orbital Theory to the computations of total energies, excitation energies of doubly-excited states 2<em>snp</em>, 3<em>snp</em>, 4<em>snp</em> types of Helium-like systems. The results obtained in this work are in good agreement with the experimental and theoretical values available. 展开更多
关键词 Modified Atomic orbital theory Doubly Excited States Excitation Energy Helium-Like Systems
下载PDF
Orbital-Free Density Functional Theory for Molecular Structure Calculations 被引量:1
3
作者 Huajie Chen Aihui Zhou 《Numerical Mathematics(Theory,Methods and Applications)》 SCIE 2008年第1期1-28,共28页
We give here an overview of the orbital-free density functional theory that is used for modeling atoms and molecules.We review typical approximations to the kinetic energy,exchange-correlation corrections to the kinet... We give here an overview of the orbital-free density functional theory that is used for modeling atoms and molecules.We review typical approximations to the kinetic energy,exchange-correlation corrections to the kinetic and Hartree energies, and constructions of the pseudopotentials.We discuss numerical discretizations for the orbital-free methods and include several numerical results for illustrations. 展开更多
关键词 密度功能理论 分子结构 数值离散化 轨道函数
下载PDF
APPLICATION OF MOLECULAR ORBITAL THEORY TO ANALYSIS OF PHASE STABILITY FOR ALLOYS
4
作者 YIN Hong TAO Kun PAN Jinsheng LI Hengde Tsinghua University,Beijing,China professor.Department of Materials Science and Engineering,Tsinghua University,Beijing 100084,China 《Acta Metallurgica Sinica(English Letters)》 SCIE EI CAS CSCD 1993年第3期145-152,共8页
The critical _d vahues ( _ ) of the γ/(γ+σ).γ/(γ+μ) and γ/(γ+γ') phase boundaries in some ternar alloy phase diagrams at various temperatures are calculated by averaging the _d values of sererai selecte... The critical _d vahues ( _ ) of the γ/(γ+σ).γ/(γ+μ) and γ/(γ+γ') phase boundaries in some ternar alloy phase diagrams at various temperatures are calculated by averaging the _d values of sererai selected characteristic points at the phase boundaries.Approxmate equations for the temperature dependence of the critical _d of γ/(γ+σ).γ/(γ+μ) and γ/(γ+γ') phase boundaries are established.The accuracy of the analysis is discussed in detail. It is found for the first time that the average value of the bond order _ at the phase boundaries ts also approximatelr a constant and therefore a critical average bond order _ like - can be introduced for the analysts of phase stability 展开更多
关键词 molecular orbital theory allov phase stabilitv
下载PDF
Analytical Theory of the Geodesic Acoustic Mode in the Small and Large Orbit Drift Width Limits and its Application in a Study of Plasma Shaping Effect
5
作者 高喆 《Plasma Science and Technology》 SCIE EI CAS CSCD 2011年第1期15-20,共6页
Analytical theories of the geodesic acoustic mode (GAM) are reviewed in the small- and large-orbit drift width limits, respectively. Different physics pictures in these two limits are displayed. As an example, these... Analytical theories of the geodesic acoustic mode (GAM) are reviewed in the small- and large-orbit drift width limits, respectively. Different physics pictures in these two limits are displayed. As an example, these two analytical methods are employed to investigate the plasma shaping effect on the frequency and collisionless damping rate of the GAM. 展开更多
关键词 geodesic acoustic mode plasma shaping orbit drift width analytical theory
下载PDF
Investigation of intense sheet electron beam transport using the macroscopic cold-fluid model and the single-particle orbit theory
6
作者 韩莹 阮存军 《Chinese Physics B》 SCIE EI CAS CSCD 2012年第5期207-213,共7页
The focusing and the stable transport of an intense elliptic sheet electron beam in a uniform magnetic field are investigated thoroughly by using the macroscopic cold-fluid model and the single-particle orbit theory.T... The focusing and the stable transport of an intense elliptic sheet electron beam in a uniform magnetic field are investigated thoroughly by using the macroscopic cold-fluid model and the single-particle orbit theory.The results indicate that the envelopes and the tilted angles of the sheet electron beam obtained by the two theories are consistent.The single-particle orbit theory is more accurate due to its treatment of the space-charge fields in a rectangular drift tube.The macroscopic cold-fluid model describes the collective transport process in order to provide detailed information about the beam dynamics,such as beam shape,density,and velocity profile.The tilt of the elliptic sheet beam in a uniform magnetic field is carefully studied and demonstrated.The results presented in this paper provide two complete theories for systemically discussing the transport of the sheet beam and are useful for understanding and guiding the practical engineering design of electron optics systems in high power vacuum electronic devices. 展开更多
关键词 focusing and transport macroscopic cold-fluid model sheet electron beam single-particle orbit theory
下载PDF
Orbital Phase Theory and the Diastereoselectivity of Some Organic Reactions
7
作者 Yuji Naruse 《Journal of Materials Science and Chemical Engineering》 2018年第7期35-42,共8页
The orbital phase refers to the relationship between orbitals that originates from their wave character. We show here that the orbital phase essentially determines the diastereoselectivity of the following three organ... The orbital phase refers to the relationship between orbitals that originates from their wave character. We show here that the orbital phase essentially determines the diastereoselectivity of the following three organic reactions. 1) Torquoselectivity of the electrocyclicring-opening reaction of 3-substituted cyclobutenes;2) Contradictory torquoselectivity of the retro-Nazarov reaction;3) Diastereoselectivity in electrophilic addition to substituted ethylenes. 展开更多
关键词 orbitAL PHASE theory DIASTEREOSELECTIVITY orbitAL PHASE CONTINUITY BOND Model Analysis
下载PDF
Plasma-Electrolysis of Dinitrophenol in Gas-Liquid Boundary and Interpretation Using Molecular Orbital Theory
8
作者 Hiroshi Okawa Hiroki Kuroda +2 位作者 Keiko Hirayama-Katayama Shin-Ichiro Kojima Tetsuya Akitsu 《World Journal of Engineering and Technology》 2019年第1期141-157,共17页
The advanced oxidation of 2,4-dinitrophenol (DNP), 2,5-DNP, and 3,4-DNP in aqueous solution has been investigated using a multi-gas, dielectric barrier discharge. Dielectric barrier discharge was operated in the aqueo... The advanced oxidation of 2,4-dinitrophenol (DNP), 2,5-DNP, and 3,4-DNP in aqueous solution has been investigated using a multi-gas, dielectric barrier discharge. Dielectric barrier discharge was operated in the aqueous solution and gas boundary. The degradation was measured by high performance liquid chromatography (HPLC). The acceleration of the advanced-oxidation has been investigated by the combination of the anion exchange polymer membrane. The result indicated that the degradation pathways involve a rapid detachment of the nitro group and a slow opening of the aromatic-ring. The hydroxyl radical and the excited hydroxyl anion are responsible for the primary attack of the DNP with the production of dihydroxy-nitrobenzenes. The attack of hydroxyl radical occurs at the benzene ring carbon activated by the presence of a phenolic OH group and a nitro group. The result suggested that the reaction is dominated by a pseudo-first order kinetic reaction. The degradation process is interpreted using Molecular Orbital Theory. 展开更多
关键词 Dielectric BARRIER DISCHARGE DINITROPHENOL Advanced Oxidation Molecular orbitAL theory
下载PDF
Modified atomic orbital theory applied to the calculation of high-lying <sub>2</sub>(K,T)<sub>n</sub><sup>±1,3</sup>P°rydberg series of he-like ions
9
作者 Ibrahima Sakho 《Natural Science》 2012年第1期73-78,共6页
The 2(1,0)n-1P°, 2(1,0)n +3P°, 2(0,1)n+1P°, and 2(0,1)n-3P° intershell Rydberg series of the helium-like ions are investigated in the framework of the modified Atomic Orbital Theory (MAOT). High-ly... The 2(1,0)n-1P°, 2(1,0)n +3P°, 2(0,1)n+1P°, and 2(0,1)n-3P° intershell Rydberg series of the helium-like ions are investigated in the framework of the modified Atomic Orbital Theory (MAOT). High-lying energy resonances of He and excitation energy of the he- lium-like Li+ up to n = 10 are tabulated. In addition, total energy positions for low-lying states (n1,3P° autoionizing states of two-electron systems. 展开更多
关键词 ATOMIC orbital theory Screening constant SEMI-EMPIRICAL calculations autoionizing states Rydberg series helium-like IONS
下载PDF
Photoionization Study of Cl II, Ar II and Kr II Ions Using the Modified Atomic Orbital Theory
10
作者 Abdourahmane Diallo Mamadou Diouldé Ba +3 位作者 Jean Kouhissoré Badiane Momar Talla Gning Malick Sow Ibrahima Sakho 《Journal of Modern Physics》 2018年第14期2594-2622,共29页
Resonance energies of the Cl II-[3s23p3(2D5/2)]nd and [3s23p3(2P3/2)]nd, Ar II-3s23p4(1D2)ns, nd and of the Kr II [4s24p4(1D2)]ns, nd and 4s24p4(3P2,3P1)]ns, 4s24p4(3D2)]ns, nd and 4s24p4(3D2, 1S0)]ns, nd Rydberg seri... Resonance energies of the Cl II-[3s23p3(2D5/2)]nd and [3s23p3(2P3/2)]nd, Ar II-3s23p4(1D2)ns, nd and of the Kr II [4s24p4(1D2)]ns, nd and 4s24p4(3P2,3P1)]ns, 4s24p4(3D2)]ns, nd and 4s24p4(3D2, 1S0)]ns, nd Rydberg series are reported. Natural widths of the Ar II-[3s23p4(1D2)]ns, nd series are also reported. Calculations are done in the framework of the Modified Atomic Orbital Theory (MAOT). Excellent agreements are obtained with available theoretical and experimental data. High lying accurate resonance energies up to n = 40 are tabulated. The possibility to use the MAOT formalism report rapidly with an excellent accuracy the position of the excitation resonances as well as their width within simple analytical formulae is demonstrated. 展开更多
关键词 Resonance Energies RYDBERG Series Natural WIDTHS MODIFIED ATOMIC orbital theory (MAOT)
下载PDF
Modified Atomic Orbital Theory of the O+ Ion Originating from 2D0 and 4S0 Metastable States
11
作者 Malick Sow Fatou Ndoye +3 位作者 Babou Diop Alassane Traoré Abdou Diouf Boubacar Sow 《Journal of Applied Mathematics and Physics》 2022年第6期1873-1886,共14页
We report in this paper energy positions of the 2D<sup>0</sup>_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)nd(<sup>2</sup>F);2D<sup>0</sup>_2s<... We report in this paper energy positions of the 2D<sup>0</sup>_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)nd(<sup>2</sup>F);2D<sup>0</sup>_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)nd(<sup>2</sup>D);2D<sup>0</sup>_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)nd(<sup>2</sup>P);2D<sup>0</sup>_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)ns(<sup>2</sup>D);2D<sup>0</sup>_2s<sup>2</sup>2p<sup>3</sup>(<sup>3</sup>D)np(<sup>2</sup>P);2D<sup>0</sup>_2s<sup>2</sup>2p<sup>3</sup>(<sup>3</sup>D<sup>0</sup>)np(<sup>2</sup>F), and 4S<sup>0</sup>_2s<sup>2</sup>2p<sup>3</sup>(<sup>5</sup>S<sup>0</sup>)np(<sup>4</sup>P) Rydberg series in the photoionization spectra originating from 2D<sup>0</sup> and 4S<sup>0</sup> metastable states of O<sup>+</sup> ion. Calculations are performed up to n = 20 using the Modified Orbital Atomic Theory (MAOT) [1]. The present results are compared to the experimental data of Aguilar et al. [2] which are the only available values. The accurate data presented in this work may be a useful guideline for future experimental and other theoretical studies. 展开更多
关键词 Semiempirical Calculations Modified orbital Atomic theory Electron Correlation Calculations Atoms and Ions Rydberg Series Quantum Defect
下载PDF
水溶性咪唑啉酰胺的合成及其性能研究
12
作者 程玉山 孙润超 +2 位作者 吴晋英 邢乃豪 黄长山 《应用化工》 CAS CSCD 北大核心 2024年第3期592-595,599,共5页
按照四乙烯五胺∶壬酸∶冰乙酸的摩尔比为1∶1∶4.5进行反应物料配制,以甲苯为携水剂,通过端基酰胺化脱水反应、乙酰胺化脱水反应和环化脱水反应,最终制备合成了水溶性咪唑啉酰胺。依据国标方法对水溶性咪唑啉酰胺在不同质量分数下进行... 按照四乙烯五胺∶壬酸∶冰乙酸的摩尔比为1∶1∶4.5进行反应物料配制,以甲苯为携水剂,通过端基酰胺化脱水反应、乙酰胺化脱水反应和环化脱水反应,最终制备合成了水溶性咪唑啉酰胺。依据国标方法对水溶性咪唑啉酰胺在不同质量分数下进行水溶性测试研究。结果表明,制备合成的水溶性咪唑啉酰胺具有良好的水溶性。利用GaussView 6可视化软件对水溶性咪唑啉酰胺分子进行结构优化,获得了最高占据分子轨道HOMO和最低未占分子轨道LUMO能量分布图,通过Gaussian 16软件的量化模拟计算分析,得到了最高占据轨道能量(E_(HOMO))和最低未占轨道能量(E_(LUMO)),根据前线轨道理论,揭示了水溶性咪唑啉酰胺的缓蚀性能。同时,利用失重法对水溶性咪唑啉酰胺的缓蚀性能进行研究,并根据扫描电镜(SEM)形貌分析,进一步证明了合成的水溶性咪唑啉酰胺具有良好的缓蚀效果。 展开更多
关键词 合成 水溶性咪唑啉酰胺 前线轨道理论 缓蚀性能
下载PDF
外场作用下吡咯分子的物理性质研究
13
作者 张祥 刘珂珂 +5 位作者 赵思宇 庄玉伟 李果果 庞海岩 李玉江 刘清 《原子与分子物理学报》 北大核心 2024年第5期39-45,共7页
吡咯分子是重要的有机半导体材料,适用于微电子和光电等多个领域,成功地引领了一场新的技术革命.本文基于密度泛函理论,使用B3LYP/6-311++g(d,p)方法研究了在0-0.03 a.u.的电场强度作用下,吡咯分子的物理特性变化规律.发现随着电场的增... 吡咯分子是重要的有机半导体材料,适用于微电子和光电等多个领域,成功地引领了一场新的技术革命.本文基于密度泛函理论,使用B3LYP/6-311++g(d,p)方法研究了在0-0.03 a.u.的电场强度作用下,吡咯分子的物理特性变化规律.发现随着电场的增大,分子逐渐沿x轴方向被压缩,分子的偶极矩在减小,总能量在减小.分子的最高占据分子轨道能量基本保持不变,最低未占据分子轨道能量在不断地下降,致使分子的能带隙不断减小,无法保证能带隙的稳定性,从而降低了半导体材料的使用寿命.通过含时密度泛函计算可以发现:在不同的电场下,吡咯分子均出现两个紫外吸收峰,其中两个C=C双键的π-π*跃迁占主要贡献.但随着电场强度的增大,其在跃迁中的占比越来越小.考察在0.02 a.u.的电场下,紫外吸收峰主要由第6、11、13、15等激发态决定.这为更好地研究和设计半导体材料提供了良好的理论依据. 展开更多
关键词 吡咯 外电场 密度泛函理论 前线轨道
下载PDF
三种同分异构的双苯并吩噻嗪材料的合成、理论计算及光物理性质
14
作者 王鹤然 陈凯 +5 位作者 伏硕 王晧暄 袁加轩 胡星奕 许文娟 密保秀 《物理化学学报》 SCIE CAS CSCD 北大核心 2024年第1期48-56,共9页
吩噻嗪及其衍生物材料是一类重要的多环芳烃材料,在光电子领域有着广泛的应用。其中,基于苯并噻嗪材料的研究相对较少。在本文中,我们分别在吩噻嗪的1,2-、2,3-和3,4-位引入苯基,制备了三种同分异构的双苯并吩噻嗪化合物D-PTZa、D-PTZb... 吩噻嗪及其衍生物材料是一类重要的多环芳烃材料,在光电子领域有着广泛的应用。其中,基于苯并噻嗪材料的研究相对较少。在本文中,我们分别在吩噻嗪的1,2-、2,3-和3,4-位引入苯基,制备了三种同分异构的双苯并吩噻嗪化合物D-PTZa、D-PTZb和D-PTZc,研究了它们的构效关系,并与双吩噻嗪化合物(D-PTZ)进行了对比。研究发现,D-PTZb和D-PTZc的HOMO和LUMO分布与D-PTZ的类似;对于D-PTZa,其1,2-位引入的苯基与中间的苯环空间张力较大,造成空间结构极度扭曲,性质比较特殊。并苯的引入可以有效增加分子的共轭长度,使得最大吸收波长发生红移;在2,3-位引入苯基可以有效地稳定HOMO能级,使基于π→π*跃迁的能隙稍有增大,呈现蓝光发射,溶液的荧光量子产率为1.7%;而在3,4-位引入苯基使LUMO分布更加趋向于线型,从而使LUMO更加稳定,使基于π→π*跃迁的能隙降低,其最大发射峰位于520 nm处,呈现黄绿光发射,溶液荧光量子产率为13%。此外并入苯环之后,空间张力增大,化合物的分解温度降低。我们的分子设计和结构–性质关系的研究可以为设计新的吩噻嗪材料提供基础指导。 展开更多
关键词 苯并吩噻嗪 有机光电材料 密度泛函理论 空穴-电子分析 前线轨道分布 光物理性质
下载PDF
磺胺甲恶唑的振动光谱和密度泛函理论研究 被引量:1
15
作者 吕少岩 张静 +1 位作者 于倩 刘春 《原子与分子物理学报》 北大核心 2024年第3期45-52,共8页
磺胺甲恶唑(Sulfamethoxazole,SMX)是一种磺胺类广谱抗生素.基于密度泛函理论(DFT)的B3LYP方法,在B3LYP/6-311++G(d,p)基组水平上对SMX初始构型进行结构优化,得出该分子最稳定结构构型.同时,给出了SMX的键长、键角和二面角等空间结构参... 磺胺甲恶唑(Sulfamethoxazole,SMX)是一种磺胺类广谱抗生素.基于密度泛函理论(DFT)的B3LYP方法,在B3LYP/6-311++G(d,p)基组水平上对SMX初始构型进行结构优化,得出该分子最稳定结构构型.同时,给出了SMX的键长、键角和二面角等空间结构参数值,确定该分子空间构型为非平面结构.相同基组水平下进行频率计算,通过频率校正因子0.9630修正并绘制了SMX分子的红外光谱和拉曼光谱图.发现光谱谱段主要分布在3600-2800 cm-1和1700-300 cm-1频率段,并且理论计算值和实验测定值有较好吻合,表明DFT计算方法是可取和可信的.借助GaussView 6.0软件和计算得到的势能分布结果对频率范围内每一个振动模式进行了指认归属.此外,采用Multiwfn和VMD程序计算并分析SMX分子的静电势和前线分子轨道,预测了该分子的反应活性位点.该结果为SMX分子的振动光谱检测提供基础数据,为其结构鉴定提供技术参考. 展开更多
关键词 磺胺甲恶唑 振动光谱 密度泛函理论 静电势 前线分子轨道
下载PDF
高校化学化工课程教学改革探索——以“价键理论”及“分子轨道理论”教学为例
16
作者 马英楠 曾乐林 张盼良 《广东化工》 CAS 2024年第2期186-188,共3页
化工专业高等教育在我国工业发展中具有重要地位。本文以党的二十大精神为指导,明确了高校化学化工专业教学改革的重要意义及基本要求,分析了高校化工课程教学改革的现状与具体问题,探索了高校化工课程教学改革的目标与路径。以“价键... 化工专业高等教育在我国工业发展中具有重要地位。本文以党的二十大精神为指导,明确了高校化学化工专业教学改革的重要意义及基本要求,分析了高校化工课程教学改革的现状与具体问题,探索了高校化工课程教学改革的目标与路径。以“价键理论”及“分子轨道理论”为例,提出高校化工课程教学改革应坚持以人为本以,问题为导向,明确了教育理念与核心能力、培养应用型人才、实现产学研一体化、丰富教学手段等探索。本文希望为高校化工课程教学改革提供了一些理论参考和实践借鉴。 展开更多
关键词 党的二十大精神 高校化工课程 教学改革 价键理论 分子轨道理论
下载PDF
不定奇异径向对称系统周期轨的存在性
17
作者 张秀强 梁载涛 何瑞瑞 《应用数学》 北大核心 2024年第3期579-588,共10页
本文主要研究具有不定奇异点的径向对称系统周期轨的存在性.运用拓扑度理论,证明了该系统存在两族不同的周期轨:一族以小角动量绕原点旋转,另一族以大角动量和大振幅绕原点旋转.本文的结果既适用于强奇性的情况,也适用于弱奇性的情况.
关键词 周期轨 径向对称系统 不定奇异点 拓扑度理论
下载PDF
基于密度泛函理论的2-乙基蒽醌在Pd催化剂上的加氢机理
18
作者 叶蔚甄 任强 +1 位作者 曲亚坤 王春璐 《石油学报(石油加工)》 EI CAS CSCD 北大核心 2024年第2期501-509,共9页
采用密度泛函理论方法研究了2-乙基蒽醌(eAQ)和H_(2)分子在Pd(111)催化剂上的吸附行为。结果表明,eAQ平行吸附在Pd(111)表面,金属Pd转移了部分电子给eAQ;H_(2)分子在Pd(111)面上发生了解离吸附,且解离能垒较低,表明金属Pd具有较强的H_(2... 采用密度泛函理论方法研究了2-乙基蒽醌(eAQ)和H_(2)分子在Pd(111)催化剂上的吸附行为。结果表明,eAQ平行吸附在Pd(111)表面,金属Pd转移了部分电子给eAQ;H_(2)分子在Pd(111)面上发生了解离吸附,且解离能垒较低,表明金属Pd具有较强的H_(2)催化解离能力。在此基础上,根据eAQ的Fukui(0)指数和前线轨道等电子结构性质分析,研究了eAQ加氢机理,提出了eAQ加氢生成2-乙基蒽氢醌(eAQH_(2))的2条可能的反应路径,路径1是H自由基先进攻离乙基近的羰基O原子,路径2是H自由基先进攻离乙基远的羰基O原子。研究发现,Pd催化剂催化蒽醌加氢选择性较高的原因,一是与eAQ自身电子结构性质相关,二是生成副产物的反应能垒远高于主反应。 展开更多
关键词 PD催化剂 2-乙基蒽醌 吸附 前线轨道 蒽醌加氢机理 密度泛函理论 反应能垒
下载PDF
Au溶胶中咖啡酸分子的表面增强拉曼光谱实验与理论研究
19
作者 陈艳 郑家兴 +1 位作者 王俊义 陈善俊 《信阳师范学院学报(自然科学版)》 CAS 2024年第2期176-181,共6页
在加热条件下利用氯金酸与柠檬酸钠的还原反应制备出胶体金,并使用拉曼光谱仪测量出咖啡酸(CA)分子常规拉曼散射(NRS)光谱及其吸附在Au纳米颗粒上的表面增强拉曼散射(SERS)光谱。采用密度泛函理论(DFT)的B3LYP方法,选用6-31+G**基组作为... 在加热条件下利用氯金酸与柠檬酸钠的还原反应制备出胶体金,并使用拉曼光谱仪测量出咖啡酸(CA)分子常规拉曼散射(NRS)光谱及其吸附在Au纳米颗粒上的表面增强拉曼散射(SERS)光谱。采用密度泛函理论(DFT)的B3LYP方法,选用6-31+G**基组作为C、H、O的计算基组,选用赝势基组LANL2DZ作为Au的计算基组。首先对体系结构进行优化,并在此基础上计算CA分子的NRS光谱及CA分子与Au纳米颗粒吸附后3种可能模型的SERS光谱。对比分析可知,CA分子上的羧基和羟基共同与Au团簇吸附的构型计算得到的结果与实验数据最符合。接着进一步对CA分子的振动模式进行了详细指认,结果表明,CA分子与Au纳米颗粒是通过CA分子上的羧基和羟基吸附在一起的。最后通过计算CA分子及CA分子与Au纳米颗粒吸附后的分子前线轨道,进一步确定了CA分子在Au溶胶中的吸附方式。 展开更多
关键词 咖啡酸 表面增强拉曼散射 密度泛函理论 分子前线轨道 频率归属
下载PDF
dπ-pπ共轭对分子电子输运性质影响的理论研究
20
作者 余梦宵 梁蕾 孙铭骏 《厦门大学学报(自然科学版)》 CAS CSCD 北大核心 2024年第1期34-42,共9页
[目的]探究Ⅳ主族的C、Si、Ge等原子与不同离域基团形成的dπ-pπ共轭对相应分子体系电子输运性质的影响.[方法]采用密度泛函理论结合非平衡格林函数(DFT-NEGF)方法探究了含Ⅳ主族元素(C、Si、Ge)的三类分子:四乙基烷烃分子(C_(9)H_(20)... [目的]探究Ⅳ主族的C、Si、Ge等原子与不同离域基团形成的dπ-pπ共轭对相应分子体系电子输运性质的影响.[方法]采用密度泛函理论结合非平衡格林函数(DFT-NEGF)方法探究了含Ⅳ主族元素(C、Si、Ge)的三类分子:四乙基烷烃分子(C_(9)H_(20)S_(2)、SiC_(8)H_(20)S_(2)、GeC_(8)H_(20)S_(2)),四乙炔基烷烃分子(C_(9)H_(4)S_(2)、SiC_(8)H_(4)S_(2)、GeC_(8)H_(4)S_(2)),四苯基烷烃分子(C_(25)H_(20)S_(2)、SiC_(24)H_(20)S_(2)、GeC_(24)H_(20)S_(2))的电子输运性质.[结果]在四乙基烷烃分子中,中心原子Ge由于具有更为扩展的d轨道与碳氢(C—H)σ键存在dπ-pπ轨道相互作用,四乙炔基烷烃分子中乙炔基与Si的d轨道也存在dπ-pπ共轭,而在四苯基烷烃分子中苯环基团间存在额外的π-π弱相互作用,其均有利于电子离域,增大单分子电导.[结论]该研究一定程度上建立了dπ-pπ共轭作用与分子电子输运性质之间的联系,可为含Ⅳ主族中心原子分子在单分子电子学器件中的应用提供参考. 展开更多
关键词 密度泛函理论 非平衡格林函数方法 Ⅳ主族元素 单分子电导 轨道成分分析
下载PDF
上一页 1 2 38 下一页 到第
使用帮助 返回顶部