期刊文献+
共找到158篇文章
< 1 2 8 >
每页显示 20 50 100
Spectra of the Energy Operator of Four-Electron Systems in the Impurity Hubbard Model. Triplet State 被引量:1
1
作者 S. M. Tashpulatov R. T. Parmanova 《Journal of Applied Mathematics and Physics》 2021年第11期2776-2795,共20页
We consider the energy operator of four-electron systems in an impurity Hubbard model and investigated the structure of essential spectra and discrete spectrum of the system in the first triplet state in a one-dimensi... We consider the energy operator of four-electron systems in an impurity Hubbard model and investigated the structure of essential spectra and discrete spectrum of the system in the first triplet state in a one-dimensional lattice. For investigation the structure of essential spectra and discrete spectrum of the energy operator of four-electron systems in an impurity Hubbard model, for which the momentum representation is convenient. In addition, we used the tensor products of Hilbert spaces and tensor products of operators in Hilbert spaces and described the structure of essential spectrum and discrete spectrum of the energy operator of four-electron systems in an impurity Hubbard model. The investigations show that there are such cases: 1) the essential spectrum of the system consists of the union of no more than eight segments, and the discrete spectrum of the system consists of no more than three eigenvalues;2) the essential spectrum of the system consists of the union of no more than sixteen segments, and the discrete spectrum of the system consists of no more than eleven eigenvalues;3) the essential spectrum of the system consists of the union of no more than three segments, and the discrete spectrum of the system is the empty set. Consequently, the essential spectrum of the system consists of the union of no more than sixteen segments, and the discrete spectrum of the system consists of no more than eleven eigenvalues. 展开更多
关键词 Hubbard Model Essential Spectrum Discrete Spectrum Four Electron Systems Quintet state triplet state Singlet state SPECTRA
在线阅读 下载PDF
Synthesis and photochemistry of novel bromo substituted stilbene derivatives as triplet state sensitizers for the generation of singlet oxygen
2
作者 Hong Ru Li Qin Yuan Guo Ting Xie Fang Gao Sheng Tao Zhang 《Chinese Chemical Letters》 SCIE CAS CSCD 2009年第12期1415-1418,共4页
We have presented the synthesis and characterization of three new bromo substituted stilbene derivatives, p-3,4,5-trimethoxy-p′- 2,3,4,5,6-pentabromostilbene (C1), p-N,N-dimethylamino-p′-2,3,4,5,6-pentabromostilbe... We have presented the synthesis and characterization of three new bromo substituted stilbene derivatives, p-3,4,5-trimethoxy-p′- 2,3,4,5,6-pentabromostilbene (C1), p-N,N-dimethylamino-p′-2,3,4,5,6-pentabromostilbene (C2) and p-N,N-diphenylamino-p′- 2,3,4,5,6-pentabromostilbene (C3) in this letter. The UV/vis absorption and photoluminescence were investigated in various solvents. The maximal absorption wavelength of C1 exhibited blue-shift to those of C2 and C3 in different solvents. No florescence emission could be detected for these compounds at room temperature. Singlet oxygen could be efficiently produced with these sensitizers under near-ultraviolet and visible light irradiation. 展开更多
关键词 SYNTHESIS PHOTOCHEMISTRY triplet state Bromo substitution Singlet oxygen
在线阅读 下载PDF
Four-Electron Systems in the Impurity Hubbard Model. Second Triplet State. Spectra of the System in the ν-Dimensional Lattice Zν
3
作者 S. M. Tashpulatov R. T. Parmanova 《Journal of Applied Mathematics and Physics》 2023年第11期3393-3427,共35页
We consider an energy operator of four-electron system in the Impurity Hubbard model with a coupling between nearest-neighbors. The spectrum of the systems in the second triplet state in a ν-dimensional lattice is in... We consider an energy operator of four-electron system in the Impurity Hubbard model with a coupling between nearest-neighbors. The spectrum of the systems in the second triplet state in a ν-dimensional lattice is investigated. For investigation the structure of essential spectra and discrete spectrum of the energy operator of four-electron systems in an impurity Hubbard model, for which the momentum representation is convenient. In addition, we used the tensor products of Hilbert spaces and tensor products of operators in Hilbert spaces and described the structure of essential spectrum and discrete spectrum of the energy operator of four-electron systems in an impurity Hubbard model for the second triplet state of the system. The investigations show that the essential spectrum of the system consists of the union of no more than sixteen segments, and the discrete spectrum of the system consists of no more than eleven eigenvalues. 展开更多
关键词 Spectra of Four-Electron System Bound state Anti-Bound state Impurity Hubbard Model Quintet state Singlet state triplet state
在线阅读 下载PDF
Two-step unsymmetrical quantum key distribution protocol using GHZ triplet states
4
作者 HUANG Peng LIU Ye +1 位作者 ZHOU Nan-run ZENG Gui-hua 《The Journal of China Universities of Posts and Telecommunications》 EI CSCD 2009年第3期114-121,共8页
The security, efficiency, transmission distance and error rate are important parameters of a quantum key distribution scheme. In this article, the former two parameters are focused on. To reach high efficiency, an uns... The security, efficiency, transmission distance and error rate are important parameters of a quantum key distribution scheme. In this article, the former two parameters are focused on. To reach high efficiency, an unsymmetrical quantum key distribution scheme that employs Greenberger-Horne-Zeilinger (GHZ) triplet states and dense coding mechanism is proposed, in which a GHZ triplet state can be used to share two bits of classical information. The proposed scheme can be employed in a noisy or lossy quantum channel. In addition, a general approach to security analysis against general individual attacks is presented. 展开更多
关键词 TWO-STEP tmsymmetrical quantum key distribution GHZ triplet states
原文传递
Porphyrins in Reverse Micelles: the Side-chain Length and the Triplet-state Lifetime
5
作者 JunHuaYU YuXiangWENG +3 位作者 XueSongWANG LeiZHANG BaoWenZHANG YiCAO 《Chinese Chemical Letters》 SCIE CAS CSCD 2003年第8期844-847,共4页
Using bis(2-ethylhexyl) sodium sulfosuccinate (AOT) as surfactant, two amphiphilic porphyrin terminated with imidazole were studied in AOT/iso-octane/water reverse micelles, intending to mimic the relationship between... Using bis(2-ethylhexyl) sodium sulfosuccinate (AOT) as surfactant, two amphiphilic porphyrin terminated with imidazole were studied in AOT/iso-octane/water reverse micelles, intending to mimic the relationship between microenvironments in organism and the amphiphilic properties of porphyrins for photodynamic therapy drugs. 展开更多
关键词 PORPHYRIN triplet-state LIFETIME reverse micelle.
在线阅读 下载PDF
Simulation of the Photosynthetic Reaction Center with an Artificial Solar Cell Reaction to Generate Triplet Molecule via Charge Recombination 被引量:1
6
作者 翁羽翔 徐景 +3 位作者 周潘洁 林开利 汪力 杨国桢 《Acta Botanica Sinica》 CSCD 2000年第12期1215-1219,共5页
The formation of triplet chlorophyll and carotenoid by radical pair recombination have been observed in the reaction centers of photosystems of bacteria and higher plants. This is an important process for the photopro... The formation of triplet chlorophyll and carotenoid by radical pair recombination have been observed in the reaction centers of photosystems of bacteria and higher plants. This is an important process for the photoprotection of the reaction centers, for the dissipation of excessive energy by non_radiative decay of carotenoid triplet. Triplet generation by the same mechanism in an artificial system has rarely been observed, only a few cases were reported in donor_acceptor triad supermolecules. This is probably the first time report of the simulation of the generation of triplet by back electron transfer using dye_sensitized TiO 2 solar cell reaction. Triplet states have been observed in all_ trans _retinoic acid sensitized TiO 2 colloid during the recombination of the trapped electron with the retinoic acid radical cation after photoexcitation. The intermediates were characterized by ns time_resolved spectroscopy. 展开更多
关键词 photosynthetic reaction triplet state TiO-(2) all-trans-retinoic acid transient absorpt?
在线阅读 下载PDF
New Observation of Na2 4^3∑g^+ State by Pulsed Perturbation Facilitated Optical-Optical Double Resonance Spectroscopy
7
作者 Zheng Chen Cheng-zhe Cui +3 位作者 Yao-ming Liu Li Li V. B. Sovkov V. S. Ivanov 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 北大核心 2006年第1期11-14,共4页
Sixty-five new vibronic levels of the Na2 4^3∑g^+ state have been observed in the 33900-35200 cm^-1 energy region above the potential minimum of the ground state by pulsed perturbation facilitated optical-optical do... Sixty-five new vibronic levels of the Na2 4^3∑g^+ state have been observed in the 33900-35200 cm^-1 energy region above the potential minimum of the ground state by pulsed perturbation facilitated optical-optical double resonance (PFOODR) fluorescence excitation spectroscopy. These new data fill the gap between the low-v levels mainly observed by continuous wave (CW) PFOODR spectroscopy and the high-v levels above the 3s+3d limit observed by pulsed PFOODR with predissociation detection, Molecular constants are fitted below potential shelf around the 3s+3d atomic limit with previously published data (mainly observed by CW PFOODR) and these new data. RKR potential curve has been calculated with the new constants. The constants are: Te= 32127.090 cm^-1,ωe=121.4099(0.20720) cm^-1, Be = 0.116287(0.0002300) cm^-1, Re=3.551 A, An error of the RKR potential curve of J. Chem. Phys. 108, 7707 (1998) is corrected. 展开更多
关键词 NA2 triplet states PFOODR 4^3∑g^+ state state Rydberg states
在线阅读 下载PDF
Spontaneous Josephson spin current in triplet superconductor/ferromagnet/triplet superconductor junctions
8
作者 徐茂杰 窦晓鸣 《Chinese Physics B》 SCIE EI CAS CSCD 2010年第6期477-481,共5页
This paper theoretically studies Josephson spin current through triplet superconductor/ferromagnet/triplet super- conductor junctions. At the ferromagnet/superconductor interfaces, the ferromagnetic scattering potenti... This paper theoretically studies Josephson spin current through triplet superconductor/ferromagnet/triplet super- conductor junctions. At the ferromagnet/superconductor interfaces, the ferromagnetic scattering potential gives rise to coupling between the Andreev bound states and lifts their spin degeneracy. These spin-split Andreev states carry the Josephson spin current through the junctions. The generated spin supercurrent can be controlled by the magnetization of a ferromagnetic thin layer and bias voltage across the junctions. 展开更多
关键词 triplet superconductor Andreev states Josephson spin current
在线阅读 下载PDF
室温固态微波激光器研发与应用
9
作者 吴昊 王凯谱 赵清 《光学技术》 CAS CSCD 北大核心 2024年第6期641-647,共7页
微波激光因其极低的量子噪声特性,作为超低噪前置放大器和微波钟在无线通信、深空探测、导航和时频计量等领域都发挥了重要作用。文章详细介绍了微波激光器的基本原理和发展趋势,并基于典型的低温红宝石固态微波激光器研究进展,总结了... 微波激光因其极低的量子噪声特性,作为超低噪前置放大器和微波钟在无线通信、深空探测、导航和时频计量等领域都发挥了重要作用。文章详细介绍了微波激光器的基本原理和发展趋势,并基于典型的低温红宝石固态微波激光器研究进展,总结了低温固态微波激光器在低噪声微波放大、高稳定性微波本振和超灵敏顺磁共振三方面的应用优势。面对传统固态微波激光器所面临的低温工作环境问题,文章从微波激光形成机制创新和增益介质探索两个角度,叙述了近年来国内外为实现固态微波激光器在室温条件下运行所开展的研究工作,并对室温固态微波激光器的研究难点和未来发展趋势进行了探讨。 展开更多
关键词 激光技术 微波激光 受激辐射 光激发三重态 电子顺磁共振
原文传递
单线态裂分中间态的理论研究进展
10
作者 童磊 张春峰 《物理学进展》 北大核心 2024年第3期112-122,共11页
单线态裂分是指有机材料在光激发后,从一个单重态激子转变为两个三重态激子的光物理过程。该过程有望提高光电转换效率,因而受到了广泛的关注。研究发现单线态裂分中存在一个关键的中间态,而如何构建中间态的波函数则是重要的挑战。本... 单线态裂分是指有机材料在光激发后,从一个单重态激子转变为两个三重态激子的光物理过程。该过程有望提高光电转换效率,因而受到了广泛的关注。研究发现单线态裂分中存在一个关键的中间态,而如何构建中间态的波函数则是重要的挑战。本文着重介绍了双激发态波函数构建的两类理论模型,而后讨论了振动、轨道和自旋相互作用对中间态形成和解离的影响。最后总结了进一步的理论研究将面临的挑战。 展开更多
关键词 单线态裂分 双激发态 电子态耦合 交换相关能
在线阅读 下载PDF
基于深度度量学习的强泛化开关仪表识别算法 被引量:1
11
作者 冯天任 陈世峰 《集成技术》 2024年第5期30-39,共10页
针对电厂开关检测方法无法应对现实开集环境,对稀有类别识别准确率低的现状,将目标识别问题转化为相似性度量问题,并提出新算法。新算法基于深度度量学习的三元组网络,利用加入SE Block的ResNet-18提取特征,并利用跨批次挖掘增强学习效... 针对电厂开关检测方法无法应对现实开集环境,对稀有类别识别准确率低的现状,将目标识别问题转化为相似性度量问题,并提出新算法。新算法基于深度度量学习的三元组网络,利用加入SE Block的ResNet-18提取特征,并利用跨批次挖掘增强学习效果。为评估算法性能,创建了一个包含3300张开关图片的数据集,并使用新算法在该数据集上进行了闭集测试、开集测试、小样本测试。结果表明:新算法在闭集状态下具有良好的区分能力,不仅能准确识别训练集中的类别,还能有效区分训练时未遇到的及出现频率较低的状态。由此表明,该算法不仅适用于现实世界的开集环境,而且能显著提升对小样本数据的识别精度。 展开更多
关键词 深度度量学习 三元组网络 注意力机制 开关状态识别
在线阅读 下载PDF
Broadband Visible Light Harvesting BODIPY-Perylene Dyad and Triad:Synthesis,Photophysical Properties,and Photooxidation Applications
12
作者 Yu Gong Lei Dong +7 位作者 Qiang-Qiang Shen Meng Li Yi-Nuo Gu Wei-Guang Zhang Xin-Yu Xue Qing-Jin Xue San-E Zhu Yu-Mei Zhou 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2024年第4期545-552,I0067-I0079,I0094,I0095,共23页
In this study,diodo boron dipyrromethene(BODIPY)is employed a8 the energy donor and 3,4,9,10-perylene tetracarboxylic dianhydride(PDA)as the energy acceptor,enabling the synthesis of two new compounds:a BODIPY-perylen... In this study,diodo boron dipyrromethene(BODIPY)is employed a8 the energy donor and 3,4,9,10-perylene tetracarboxylic dianhydride(PDA)as the energy acceptor,enabling the synthesis of two new compounds:a BODIPY-perylene dyad named P1,and a triad named P2.To investigate the impact of the energy donor on the photophysical processes of the system,P1 comprises one diodo-BODIPY unit and one PDA unit,whereas P2 contains two diodo-BODIPY moieties and one PDA unit.Due to the good spectral complementarity between diiodo-BODIPY and PDA,these two compounds exhibit excellent light-harvesting capabilities in the 400-620 nm range.Steady-state fluorescence spectra demonstrate that when preferentially exciting the diodo-BODIPY moiety,it can effectively transfer energy to PDA;when selectively exciting the PDA moiety,quenching of PDA fluorescence is observed in both P1 and P2.Nanosecond transient absorption results show that both compounds can efficiently generate triplet excited states,which are located on the PDA part.The lifetimes of the triplet states for these two compounds are 103 and 89μs,respectively,significantly longer than that of diiodo-BODIPY.The results from the photooxidation experiments reveal that both P1 and P2 demonstrate good photostability and photooxidation capabilities,with P2 showing superior photooxidative efficiency.The photooxidation rate constant for P2 is 1.3 times that of P1,and its singlet oxygen quantum yield is 1.6 times that of P1.The results obtained here offer valuable insights for designing new photosensitizers. 展开更多
关键词 BODIPY PERYLENE triplet excited states Nanosecond transient absorption PHOTOOXIDATION
在线阅读 下载PDF
Photochemical Hydrogen Abstraction and Electron Transfer Reactions of Tetrachlorobenzoquinone with Pyrimidine Nucleobases
13
作者 刘坤辉 吴丽丹 +3 位作者 邹笑然 杨文 杜谦 苏红梅 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2011年第5期580-585,I0004,共7页
Pentachlorophenol, a widespread environmental pollutant that is possibly carcinogenic to humans, is metabolically oxidized to tetrachloroquinone (TCBQ) which can result in DNA damage. We have investigated the photoc... Pentachlorophenol, a widespread environmental pollutant that is possibly carcinogenic to humans, is metabolically oxidized to tetrachloroquinone (TCBQ) which can result in DNA damage. We have investigated the photochemical reaction dynamics of TCBQ with two pyrimidine type nucleobases (thymine and uracil) upon UVA (355 ran) excitation using the technique of nanosecond time-resolved laser flash photolysis. It has been found that 355 nm excitation populates TCBQ molecules to their triplet state 3TCBQ*, which are highly reactive towards thymine or uracil and undergo two parallel reactions, the hydrogen abstraction and electron transfer, leading to the observed photoproducts of TCBQH. and TCBQ.- in transient absorption spectra. The concomitantly produced nucleobase radicals and radical cations are expected to induce a series of oxidative or strand cleavage damage to DNA afterwards. By characterizing the photochemical hydrogen abstraction and electron transfer reactions, our results provide potentially important molecular reaction mechanisms for understanding the carcinogenic effects of pentachlorophenol and its metabolites TCBQ. 展开更多
关键词 Tetrachlorobenzoquinone THYMINE URACIL triplet state Hydrogen abstraction Electron transfer Laser flash photolysis
在线阅读 下载PDF
配体三重态能级的测定及其对稀土离子敏化作用的研究 被引量:10
14
作者 李斌 张洪杰 +2 位作者 马建方 倪嘉缵 吕男 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 1998年第2期152-155,共4页
合成了7种具有良好成膜性能的邻苯二甲酸单酯稀土配合物,测定了钆的配合物的低温磷光光谱并由此计算了含有不同链长的配体的三重态能级,讨论了它们与中心稀土离子的匹配情况对配合物发光性能的影响,发现对于上述配合物,随着它们与... 合成了7种具有良好成膜性能的邻苯二甲酸单酯稀土配合物,测定了钆的配合物的低温磷光光谱并由此计算了含有不同链长的配体的三重态能级,讨论了它们与中心稀土离子的匹配情况对配合物发光性能的影响,发现对于上述配合物,随着它们与中心稀土离子激发态能级差值的减小,配合物的发光强度增强。 展开更多
关键词 三重态 稀土 邻苯二甲酸单酯 LB膜 配合物
在线阅读 下载PDF
模拟日光照射下水环境中普萘洛尔的光化学行为 被引量:6
15
作者 彭娜 王开峰 +3 位作者 刘国光 严植准 李秀霞 李鑫 《环境化学》 CAS CSCD 北大核心 2016年第1期112-117,共6页
为了解普萘洛尔(PRO)在自然水体中的光化学行为及影响因素,采用350 W氙灯模拟日光(λ>290 nm),研究了不同初始浓度、初始p H、无机离子、低分子量有机酸共存条件下PRO的光解过程及机制.结果表明,PRO的光解遵循准一级反应动力学,光解... 为了解普萘洛尔(PRO)在自然水体中的光化学行为及影响因素,采用350 W氙灯模拟日光(λ>290 nm),研究了不同初始浓度、初始p H、无机离子、低分子量有机酸共存条件下PRO的光解过程及机制.结果表明,PRO的光解遵循准一级反应动力学,光解速率常数(k)随初始浓度的增加而升高,两者呈显著正相关关系(R2>0.95).光解过程包括了激发三重态PRO(3PRO*)参与的直接光解,以及羟基自由基(·OH)和单线态氧(1O2)参与的自敏化光解,以直接光解过程为主.随着溶液初始p H的升高,PRO的光解加快.共存无机阴、阳离子均抑制PRO的光解,抑制率随阳离子价态升高而增加.羧酸抑制PRO的光解,抑制能力与羧基、烷基和羟基数目相关. 展开更多
关键词 模拟日光 普萘洛尔 光化学 影响因素 激发三重态.
在线阅读 下载PDF
阴离子对氯苯嘧啶醇光化学降解的影响 被引量:4
16
作者 王丹军 岳永德 +2 位作者 汤锋 花日茂 操海群 《农业环境科学学报》 CAS CSCD 北大核心 2008年第5期2023-2027,共5页
为了探讨几种阴离子对杀菌剂氯苯嘧啶醇(FEN)在水体中的光化学降解的影响,以自然光为光源考察了水体类型、卤素离子、硝酸根离子和亚硝酸根离子对其光化学降解的影响,并对其光解机理进行了讨论。结果表明,氯苯嘧啶醇在水体中的光化学降... 为了探讨几种阴离子对杀菌剂氯苯嘧啶醇(FEN)在水体中的光化学降解的影响,以自然光为光源考察了水体类型、卤素离子、硝酸根离子和亚硝酸根离子对其光化学降解的影响,并对其光解机理进行了讨论。结果表明,氯苯嘧啶醇在水体中的光化学降解符合一级动力学方程,其在不同水体中的光解速率顺序为:蒸馏水>巢湖水>池塘水(黑池坝水)>董埔水库水;3种卤素离子对氯苯嘧啶醇光解有极强的影响,均表现出光猝灭作用,3种离子的猝灭能力由大到小的顺序为I->Br->Cl-;硝酸盐、亚硝酸盐也对氯苯嘧啶醇的光解表现出猝灭作用,且随着盐浓度的增大作用增强;三线态光猝灭剂山梨酸对氯苯嘧啶醇水中光解没有影响,而三线态光敏剂丙酮对其太阳光下的光解表现出较强的猝灭作用,表明氯苯嘧啶醇在水中的光解以直接光解为主,光解过程不经历三线态。 展开更多
关键词 氯苯嘧啶醇 光化学降解 光猝灭 三线态光敏剂 三线态光猝灭剂
在线阅读 下载PDF
有机电致磷光材料的分子设计:从主体材料到客体材料 被引量:8
17
作者 王传明 范曲立 +1 位作者 霍岩丽 黄维 《化学进展》 SCIE CAS CSCD 北大核心 2006年第5期519-525,共7页
有机电致磷光器件的设计和利用,可以突破由三线态激子跃迁自旋禁阻引起的有机电致荧光器件量子效率的限制。本文综述了有机电致磷光器件和材料的研究进展,主要介绍了主体材料和客体材料的研究现状,特别是蓝光磷光器件主客体材料的研究... 有机电致磷光器件的设计和利用,可以突破由三线态激子跃迁自旋禁阻引起的有机电致荧光器件量子效率的限制。本文综述了有机电致磷光器件和材料的研究进展,主要介绍了主体材料和客体材料的研究现状,特别是蓝光磷光器件主客体材料的研究情况。 展开更多
关键词 有机电致发光 有机电致磷光 主体材料 客体材料 三线态
在线阅读 下载PDF
C_(60)富勒烯-哌啶硫代荒酸酯稠合体的合成与三线态特征 被引量:5
18
作者 曾和平 杨艳丽 +1 位作者 陈京才 霍延平 《化学学报》 SCIE CAS CSCD 北大核心 2004年第18期1815-1821,共7页
C60 富勒烯与 2 (哌啶 -硫代荒酸酯 ) 1,3 丁二烯通过Diels Alder环加成反应得到C60 富勒烯 -哌啶硫代荒酸酯稠合体 ,运用现代波谱技术等确定了产物结构 ;用半经验方法PM3和AM1计算预测环加成反应性和C60 富勒烯 -哌啶硫代荒酸酯稠... C60 富勒烯与 2 (哌啶 -硫代荒酸酯 ) 1,3 丁二烯通过Diels Alder环加成反应得到C60 富勒烯 -哌啶硫代荒酸酯稠合体 ,运用现代波谱技术等确定了产物结构 ;用半经验方法PM3和AM1计算预测环加成反应性和C60 富勒烯 -哌啶硫代荒酸酯稠合体的性能 .激光光解时间分辨技术初步探究了单加成的C60 富勒烯 -哌啶硫代荒酸酯稠合体 (C60 PX)三线态特征以及与四 ( 2 噻吩基 ) -四硫富瓦烯 (TT TTF)分子间的光诱导电子转移反应 . 展开更多
关键词 碳60富勒烯-哌啶硫代荒酸酯稠合体 合成 三线态特征 激光光解时间分辨技术 光诱导电子转移反应
在线阅读 下载PDF
凝聚态硝基甲烷分解机理的密度泛函研究 被引量:8
19
作者 董光兴 程新路 +1 位作者 葛素红 李德华 《原子与分子物理学报》 CAS CSCD 北大核心 2014年第5期687-694,共8页
用密度泛函理论在B3LYP/6-311++G(2d,2P)计算水平上对最低单态和最低三态的硝基甲烷分子进行了分子动力学计算分析,发现:基态硝基甲烷分子沿C-N键分解生成硝基和甲基反应通道上不存在过渡态,只能是在能量足够高的时候造成C-N键的断裂,... 用密度泛函理论在B3LYP/6-311++G(2d,2P)计算水平上对最低单态和最低三态的硝基甲烷分子进行了分子动力学计算分析,发现:基态硝基甲烷分子沿C-N键分解生成硝基和甲基反应通道上不存在过渡态,只能是在能量足够高的时候造成C-N键的断裂,键离解能为53.4kcal/mol;硝基甲烷分子在最低三态沿C-N键分解生成硝基和甲基的反应通道上,有一个活化能为87.8kcal/mol的能垒.计算得到硝基甲烷分子从基态到最低三态分解反应发生所需要的总能量为144.58kcal/mol.这个数值与硝基甲烷材料的电子碰撞实验在193nm处有强吸收峰的结论相符合.依据多声子迁移理论,结合硝基甲烷分子在最低三态动力学分解的可能性,可以认为在相同条件下,硝基甲烷材料在撞击条件下,分子沿CN键分裂生成硝基和甲基的反应在最低三态分子分解的可能性较大.文章用量化计算从分子构型、频率分析和势能面扫描方面对分析结论进行了加强和确定,并且,依据多声子迁移理论对硝基甲烷分子基态键离解过程、基态到三态激发过程和最低三态活化过程中的声子迁移进行了初步分析. 展开更多
关键词 硝基甲烷(NM) 振动频率 基态 三重态 多声子迁移模型
在线阅读 下载PDF
8位取代吡咯甲川-BF_2化合物的光物理行为 被引量:3
20
作者 元以中 姚祖光 +2 位作者 孙真荣 曾和平 丁晶新 《物理化学学报》 SCIE CAS CSCD 北大核心 2001年第6期555-559,共5页
Six novel pyrromethene- BF2 complexes,of which five compounds have not been reported,were synthesized and characterized.Their relationships between structure and photophysical behavior were studied with the aid of flu... Six novel pyrromethene- BF2 complexes,of which five compounds have not been reported,were synthesized and characterized.Their relationships between structure and photophysical behavior were studied with the aid of fluorescence and triplet state absorption spectra.The results indicate that,compared to 8- alkylpyrromethene- BF2 complexes,the compounds containing 8- aryl exhibit high fluorescence quantum yield and rather low triplet state absorption. 展开更多
关键词 吡咯甲川-BF2化合物 光物理 结构 荧光光谱 荧光量子产率 三重态吸收光谱
在线阅读 下载PDF
上一页 1 2 8 下一页 到第
使用帮助 返回顶部