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Accurate studies on the full vibrational energy spectra and molecular dissociation energies for some electronic states of N_(2)molecule

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Science china({1.,Mechanics & Astronomy) 2005年第4期48卷 385-398页

作者： REN Weiyi1,2, sun weiguo1, HOU Shilin3 & feng hao4 1. institute of physics, College of Chemical Engineering, sichuan university, chengdu 610065, china 2. institute of Theoretical physics, Xihua Normal university, Nanchong 637002, china 3. Department of physics, china Oceanography university, Qingdao 266003, china 4. College of physics, sichuan university, chengdu 610065, china 1. institute of {1. College of Chemical Engineering Sichuan University 610065 Chengdu China 2. institute of Theoretical {1. Xihua Normal University 637002 Nanchong China 3. Department of physics China Oceanography University 266003 Qingdao China 4. College of physics Sichuan University 610065 Chengdu China

It is usually very difficult to directly obtain molecular dissociation energy De and all accurate high-lying vibrational energies for most diatomic electronic states using modern experimental techniques or quantum theories, and it is also very difficult to give accurate analytical expression for diatomic molecular dissociation energy. This study proposes a new analytical formula for obtaining accurate molecular dissociation energy based on the LeRoy and Bernstein’s energy expression in dissociation limit. A set of full vibrational energy spectra for some electronic states of N2 molecule are studied using the algebraic method (AM) suggested recently, and the corresponding accurate molecular dissociation energies are evaluated using the proposed new formula and high-lying AM vibrational energies. The results show that the AM spectra and the new theoretical dissociation energies agree excellently with experimental data, and thereby providing a new physical approach to generating accurate dissociation energies for electronic states of diatomic molecules.

关键词： vibrational energy, dissociation energy, nitrogen molecule, algebraic method.

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用能量自洽法研究异核双原子分子的势能曲线

物理学报 2003年第2期52卷 307-311页

作者：李新喜孙卫国冯灏四川大学化学工程学院成都610065 四川大学原子与分子物理研究所

用研究双原子分子解析势能函数的新方法———ECM方法进一步研究了一些异核双原子分子的电子基态和激发态 :CIF分子的A3Π1.和B0 + (3Π)态 ,CH分子的X2 Π态 ,BH分子的X1.Σ+ 态 ,XeO分子的d1.Σ+ 态 ,LaF分子的X1.Σ+态 ,Li7D分子的X1...

用研究双原子分子解析势能函数的新方法———ECM方法进一步研究了一些异核双原子分子的电子基态和激发态 :CIF分子的A3Π1.和B0 + (3Π)态 ,CH分子的X2 Π态 ,BH分子的X1.Σ+ 态 ,XeO分子的d1.Σ+ 态 ,LaF分子的X1.Σ+态 ,Li7D分子的X1.Σ+ 态 ,NaRb分子的X1.Σ+ 态 ,KRb分子的 (2 ) 3Σ+ 和 2 1.Π态等 .获得的势能曲线表明 ,ECM势能很好地符合Rydberg Klein Rees(RKR)值 ,得到了比Morse势 ,huxley Murrell Sorbie(HMS)势更令人满意的结果 .而且在分子渐近区和分子离解区域 ,ECM方法还能得到RKR可能缺乏的可靠物理数据 .

关键词：热能曲线能量自洽双原子分析势能函数电子态 ECM

Exploring charge and spin fluctuations in infinite-layer cuprate SrCuO_(2)from a phonon perspective

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Science china({1.,Mechanics & Astronomy) 2024年第8期67卷 159-167页

作者： Xin Du Pei-Han sun Ben-C{1. Gong Jian-feng Zhang Zhong-Yi Lu Kai liu Department of physics and Beijing Key Laboratory of Opto-electronic Functional Materials&Micro-nano Devices Renmin University of ChinaBeijing 100872China Department of physics School of ScienceJiangsu University of Science and TechnologyZhenjiang 212100China institute of {1. Chinese Academy of SciencesBeijing 100190China Key Laboratory of Quantum State Construction and Manipulation(Ministry of Education) Renmin University of ChinaBeijing 100872China

The infinite-layer cuprate ACu O_(2)(A=Ca,Sr,Ba)possesses the simplest crystal structure among numerous cuprate superconductors and can serve as a prototypical system to explore the unconventional *** on the first-principles electronic structure calculations,we have studied the electronic and magnetic properties of the infinite-layer cuprate SrCuO_(2)from a phonon *** find that interesting fluctuations of charges,electrical dipoles,and local magnetic moments can be induced by the atomic displacements of phonon modes in SrCuO_(2)upon the hole *** all optical phonon modes of SrCuO_(2)in the antiferromagnetic Néel state,only the A_(1.)mode that involves the full-breathing O vibrations along the Cu-O bonds can cause significant fluctuations of local magnetic moments on O atoms and dramatic charge redistributions between Cu and O ***,due to the atomic displacements of the A_(1.)mode,both the charge fluctuations on Cu and the electrical dipoles on O show a dome-like evolution with increasing hole doping,quite similar to the experimentally observed behavior of the superconducting T_(c);in comparison,the fluctuations of local magnetic moments on O display a monotonic enhancement along with the hole *** analyses indicate that around the optimal doping,there exists a large softening in the frequency of the A_(1.)phonon mode and a van Hove singularity in the electronic structure close to the Fermi level,suggesting potential electron-phonon *** work reveals the important role of the full-breathing O phonon mode playing in the infinite-layer SrCuO_(2),which may provide new insights in understanding the cuprate superconductivity.

关键词： first-principles calculations cuprate superconductors phonon charge and spin fluctuations

Whole-genome sequencing in medicinal plants:current progress and prospect

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Science china(Life Sciences) 2024年第2期67卷 258-273页

作者： Yifei Pei Liang Leng Wei sun Baocai {1. Xue feng Xiwen Li Shilin Chen institute of Chinese Materia Medica China Academy of Chinese Medical SciencesBeijing 100700China institute of Herbgenomics Chengdu University of Traditional Chinese MedicineChengdu 611137China Innovative institute of Chinese Medicine and Pharmacy Chengdu University of Traditional Chinese MedicineChengdu 611137China institute of Agricultural Bioresource Fujian Academy of Agricultural SciencesFuzhou 350003China

Advancements in genomics have dramatically accelerated the research on medicinal plants,and the development of herbgenomics has promoted the“Project of 1. Medicinal Plant Genome”to decipher their genetic ***,it is difficult to obtain their high-quality whole genomes because of the prevalence of polyploidy and/or high genomic *** genomes of 1.3 medicinal plants were published until September *** published genome sequences were investigated in this review,covering their classification,research teams,ploidy,medicinal functions,and sequencing *** than 1.000 institutes or universities around the world and 50 countries are conducting research on medicinal plant *** species account for a majority of sequenced medicinal *** whole genomes of plants in the Poaceae family are the most *** 40%of the published papers studied species with tonifying,replenishing,and heat-cleaning medicinal *** plants are still in the process of domestication as compared with crops,thereby resulting in unclear genetic backgrounds and the lack of pure lines,thus making their genomes more difficult to *** addition,there is still no clear routine framework for a medicinal plant to obtain a high-quality whole ***,a clear and complete strategy has been originally proposed for creating a high-quality whole genome of medicinal ***,whole genome-based biological studies of medicinal plants,including breeding and biosynthesis,were *** also advocate that a research platform of model medicinal plants should be established to promote the genomics research of medicinal plants.

关键词： herbgenomics whole genome high throughput sequencing research strategy model species application

Fe-doped Co_(3)O_(4) nanowire strutted 3D pinewood-derived carbon: A highly selective electrocatalyst for ammonia production via nitrate reduction

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Nano Research 2024年第4期17卷 2276-2282页

作者： Xuwei liu C{1.zhen liu Xun He Zhengwei Cai Kai Dong Jun Li Xiaoya Fan Ting Xie Xiya Yang Yonglan Luo Dongdong Zheng Shengjun sun Sulaiman Alfaifi feng Gong Xuping sun institute of Fundamental and Frontier Sciences University of Electronic Science and Technology of ChinaChengdu 610054China Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education School of Energy and EnvironmentSoutheast UniversityNanjing 211189China College of Chemistry Chemical Engineering and Materials ScienceShandong Normal UniversityJinan 250014China Chemistry Department Frontier of ScienceKing Abdulaziz UniversityJeddah 21589Saudi Arabia

Nitrate(NO_(3)^(-)),a nitrogen-containing pollutant,is prevalent in aqueous solutions,contributing to a range of environmental and health-related *** electrocatalytic reduction of NO_(3)^(-)holds promise as a sustainable approach to both eliminating NO_(3)^(-)and generating valuable ammonia(NH_(3)).Nevertheless,the reduction reaction of NO_(3)^(-)(NO_(3)^(-)RR),involving 8-electron transfer process,is intricate,necessitating highly efficient electrocatalysts to facilitate the conversion of NO_(3)^(-)to NH_(3).In this study,Fe-doped Co_(3)O_(4) nanowire strutted three-dimensional(3D)pinewood-derived carbon(Fe-Co_(3)O_(4)/PC)is proposed as a high-efficiency NO_(3)^(-)RR electrocatalyst for NH_(3) *** within 0.1.M NaOH containing NO_(3)^(-),Fe-Co_(3)O_(4)/PC demonstrates exceptional performance,obtain an impressively large NH_(3) yield of 0.55 mmol·h^(-1.·cm^(-2) and an exceptionally high Faradaic efficiency of 96.5%at-0.5 V,superior to its Co_(3)O_(4)/PC counterpart(0.2 mmol·h^(-1.·cm^(-2),73.3%).Furthermore,the study delves into the reaction mechanism of Fe-Co_(3)O_(4) for NO_(3)^(-)RR through theoretical calculations.

关键词： Fe-doped Co_(3)O_(4) nanowire pinewood-derived carbon electrocatalytic NO_(3)-reduction NH_(3) synthesis density functional theory

Progress of Lyman-alpha-based beam emission spectroscopy(Ly BES)diagnostic on the HL-2A tokamak

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Plasma Science and Technology 2024年第3期26卷 118-125页

作者：周艺轩余羿许敏柯锐聂林徐皓赵光义刘灏袁子豪肖晨雨李继全肖池阶 the HL-2A Team Southwestern institute of {1. Chengdu 610041People's Republic of China Sino-French institute of Nuclear Engineering and Technology Sun Yat-sen UniversityZhuhai 519082People's Republic of China State Key Laboratory of Nuclear physics and Technology School of PhysicsPeking UniversityBeijing 100871People's Republic of China

An edge Lyman-alpha-based beam emission spectroscopy(LyBES)diagnostic,using a heating NBI(neutral beam injection)system,is currently under development on the HL-2A *** 20-channel edge LyBES,which is intended to measure the density fluctuation in plasma edge(from R=1.60 mm to R=2026 mm)with an improved spatial resolution of 3.3 mm,is a complement to the existing conventional beam emission spectroscopy(BES)*** this article,we introduce the progress of LyBES diagnostic,including the collection optics,the monochromator,and the detector *** reflectance of the collection mirrors is measured to be~82%at 1.2 nm,and the aberration geometrical radius of the collection optics is tested to be~1.0μm in the aimed *** linear dispersion of the LyBES monochromator is designed to be~0.09 nm mm^(-1..The bandwidth of the detector system with the 5×1.^(7)V A^(-1.preamplifier gain is measured to be~280 kHz,and the peak-to-peak noise of the detector system is tested to be~1. *** finalized design,components development and testing of the LyBES diagnostic have been completed at present,and an overall performance of the LyBES diagnostic is to be confirmed in the next HL-2A campaign.

关键词： density fluctuation Ly BES BES vacuum ultraviolet

Decoding the chromatin accessibility in Andrographis paniculata genome,a case study of genome-wide investigation of the cis-regulatory elements in medicinal plants

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Acta Pharmaceutica Sinica B 2024年第9期14卷 4179-4182页

作者： Mingkun Huang Yufang Hu Ling Zhang Hua Yang Chen feng Chunhong Jiang Ning Xie Difa {1. Shilin Chen Jihua Wang Wei sun Jiangxi Provincial Key Laboratory of Ex Situ Plant Conservation and Utilization Lushan Botanical GardenChinese Academy of SciencesJiujiang 332900China Key Laboratory of Beijing for Identification and Safety Evaluation of Chinese Medicine China Academy of Chinese Medical SciencesInstitute of Chinese Materia Medic1Beijing 100070China State Key Laboratory for Quality Ensurance and Sustainable Use of Dao-di Herbs Institute of Chinese Materia Medic1China Academy of Chinese Medical SciencesBeijing 100700China institute of Herbgenomics Chengdu University of Traditional Chinese MedicineChengdu 611137China Guangdong Provincial Key Laboratory of Crops Genetics and Improvement Crop Research InstituteGuangdong Academy of Agriculture SciencesGuangzhou 510640China State Key Laboratory of Innovative Natural Medicine and TCM Injections Jiangxi Qingfeng Pharmaceutical Co.Ltd.Ganzhou 341008China

To the Editor:Medicinal plants have the ability to synthesize a large number of pharmaceutical metabolites,the production and regulation of which are influenced by both intrinsic signals(e.g.,the spatial and temporal stage)and extrinsic environmental conditions(e.g.,temperature,light availability,and water availability)*** to the Encyclopedia of DNA Elements(ENCODE)project2,accessible chromatin regions(ACRs)served essential roles in maintaining the genome architecture and gene regulation in both mammals and ***,identifying ACRs within medicinal plant genomes remains a challenge,as genomic sequences have been determined for numerous species yet the characterization of such functional elements *** this study,we selected Andrographis paniculata(APA)3 as a model system to map ACRs genome-wide by the assay for transposase-accessible chromatin with sequencing(ATAC-seq)*** aimed to uncover the genomic features of ACRs as well as their association with the expression of genes involved in secondary metabolite biosynthesis(e.g.,andrographolide)within medicinal plants(Supporting Information Fig.S1..

关键词： Andrographis paniculata Chromatin accessibility Medicinal plant Epigenetics ENCODE cis-regulatory elements

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UH和UH_2分子的结构与势能函数

物理学报 2001年第10期50卷 1896-1901页

作者：罗德礼孙颖刘晓亚蒋刚蒙大桥朱正和四川大学原子分子物理研究所成都610065 中国工程物理研究院绵阳621900

用相对论有效原子实势 (RECP)和密度泛函 (B3LYP SDD)方法研究了UH ,UH2 基态和低激发态的结构和势能函数 ,导出了分子的光谱数据 .结果表明 ,UH和UH2 的基电子状态分别为X4 Π和X3A2 ,离解能分别为 2 .886eV和5 .2 4 9eV ,UH2 具有C2v... 详细信息

用相对论有效原子实势 (RECP)和密度泛函 (B3LYP SDD)方法研究了UH ,UH2 基态和低激发态的结构和势能函数 ,导出了分子的光谱数据 .结果表明 ,UH和UH2 的基电子状态分别为X4 Π和X3A2 ,离解能分别为 2 .886eV和5 .2 4 9eV ,UH2 具有C2v对称性 ,得到了UH和UH2 的几个不同的低激发态的结构与光谱数据 .应用多体项展式理论以及数字拟合方法 ,计算得到了UH分子和基态UH2 三原子分子的分析势能函数 ,该函数正确反映了UH和UH2分子的结构特征 ,可用于研究UHH的微观反应动力学 .

关键词： UH UH2 势能函数分子结构低激发态相对论有效原子势分子物理学密度泛函理论

Mechanical property and thermal shock behavior of tungsten-yttria-stabilized zirconia cermet fabricated by spark plasma sintering

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Tungsten 2024年第1期6卷 134-140页

作者： Lin-Chao Zhang Ke Jing Rui {1. Zhuo-Ming Xie Jun-feng Yang Gang Li Xian-Ping Wang Xue-Bang Wu Qian-feng Fang Chang-Song {1. Key Laboratory of Materials physics Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China university of Science and Technology of{1. Hefei 230026China Science and Technology on Reactor Fuel and Materials Laboratory Nuclear Power Institute of ChinaChengdu 610041China

The cermet fuels have been considered as a potential key component for the nuclear thermal propulsion,and the homogeneity of the fuel particles in the metal matrix plays a crucial role in stabilizing the structure at extremely high *** this work,liquid paraffin was used as additive to improve the distribution of yttria-stabilized zirconia(YSZ,an appropriate surrogate for UO_(2) fuel)microspheres in the tungsten(W)matrix,and the W-YSZ cermet wafers(volume ratio 1.1.with a relative density of 97.6%were fabricated by spark plasma sintering with a specifically designed *** effects of the paraffin dosage(0-5 wt.%)on the homogeneity,microstructure,mechanical properties,and the thermal conductivity of W-YSZ cermet were *** W-YSZ sample with 2 wt.%paraffin shows the highest homogeneity and exhibits the best comprehensive properties,including the ultimate tensile strength of 1.2.2 MPa at 600℃,the bending strength of455 MPa and thermal conductivity of 50 W·m^(-1.·K^(-1.at room ***,the cermet could keep structurally sound after thermal shocked at a heat load of 20 MW·m^(-2).These results would be helpful for the design and optimization of the cermet fuels in the nuclear thermal propulsion.

关键词： Nuclear thermal propulsion Tungsten Cermet Liquid paraffin Thermal shock