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Configuration interaction calculations on the spectroscopic and transition properties of magnesium chloride

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Chinese Physics B 2018年第8期27卷 187-195页

作者： Dong-lan Wu Cheng-quan Lin Yu-feng Wen An-dong Xie Bing Yan College of Mathematical and Physical Sciences Jinggangshan UniversityJi＇an 343009China Jilin Provincial Key Laboratory of Applied Atomic and molecular spectroscopy Institute of Atomic and Molecular PhysicsJilin UniversityChangchun 130012China

The potential energy curves （PECs） of 14 A-S states for magnesium chloride （MgC1） have been calculated by using multi-reference configuration interaction method with Davidson correction （MRCI ＋ Q）. The core-valence correlation （CV）, scalar relativistic effect, and spin-orbit coupling （SOC） effect are considered in the electronic structure computations. The spectroscopic constants of X2∑＋ and A2П states have been obtained, which are in good agreement with the existing theoretical and experimental results. Furthermore, other higher electronic states are also characterized. The permanent dipole moments （PDMs） of A-S states and the spinorbit （SO） matrix elements between A-S states are also computed. The results indicate that the abrupt changes of PDMs and the SO matrix elements are attributed to the avoided crossing between the states with the same symmetry. The SOC effect is taken into account with Breit-Panli operator, which makes the 14 A-S states split into 30 Ωstates, and leads to a double-well potential of the Ω =（3）1/2 state. The energy splitting for the A2I-I is calculated to be 53.61 cm-1 and in good agreement with the experimental result 54.47 cm-1. The transition dipole moments （TDMs）, Franck-Condon factors （FCFs）, and the corresponding radiative lifetimes of the selected transitions from excited Ω states to the ground state X2∑＋ 1/2 have been reported. The computed radiative lifetimes tV1, of low-lying excitesΩ states are all on the order of 10 ns. Finally, the feasibility of laser cooling of MgC1 molecule has been analyzed.

关键词： MgC1 MRCI+Q spectroscopic and transition properties spin-orbit coupling

Configuration interaction studies on the spectroscopic properties of PbO including spin-orbit coupling

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Chinese Physics B 2016年第7期25卷 185-191页

作者：罗旺李瑞盖志强艾瑞波张宏民张晓美闫冰 College of Science Qiqihar University Institute of Atomic and molecular Physics Jilin University Department of Electronic Information Jiangsu University of Science and Technology Jilin Provincial Key Laboratory of Applied Atomic and molecular spectroscopy Jilin University

Lead oxide（Pb O）, which plays the key roles in a range of research fields, has received a great deal of attention. Owing to the large density of electronic states and heavy atom Pb including in Pb O, the excited states of the molecule have not been well studied. In this work, high level multireference configuration interaction calculations on the low-lying states of Pb O have been carried out by utilizing the relativistic effective core potential. The effects of the core-valence correlation correction, the Davidson modification, and the spin–orbital coupling on the electronic structure of the Pb O molecule are estimated. The potential energy curves of 18 Λ-S states correlated to the lowest dissociation limit（Pb（~3P_g）＋ O（~3P_g）） are reported. The calculated spectroscopic parameters of the electronic states below 30000 cm^（-1）, for instance, X^1Σ~＋, 1~3Σ~＋,and 1~3Σ^-, and their spin–orbit coupling interaction, are compared with the experimental results, and good agreements are derived. The dipole moments of the 18 Λ-S states are computed with the configuration interaction method, and the calculated dipole moments of X^1Σ~＋and 1~3Σ~＋are consistent with the previous experimental results. The transition dipole moments from 1~1Π, 2~1Π, and 2~Σ to X^1Σ~＋and other singlet excited states are estimated. The radiative lifetime of several low-lying vibrational levels of 1~1Π, 2~1Π, and 2~1Σ~＋ states are evaluated.

关键词： lead oxide MRCI+Q method dipole moments transitional properties

Interfacial molecular assembly and surface patterning

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Chinese Science Bulletin 2001年第14期46卷 1152-1155页

作者： ZOU Bo ZHANG Li WU Lixin CHI Lifeng ZHANG Xi Key Lab of Supramolecular structure and spectroscopy Jilin UniversityChangchun 130023China Physikalisches Institut Westfalische Wilhelms-UniversitatD-48149MiinsterGermany

Based on a brief review of the traditional surface patterning research, this article introduces the recent progress in the research on surface patterning via molecular self-assembly. Because the size scale of molecular self-assemblies is in the range of 1-100 nm, the method of molecular self-assembly can easily lead to the construction of ordered structures in nanometer scale, and thus break through the size limit of traditional lithography. Some novel ways of molecular self-assembly for surface patterning are particularly introduced in this review, including supramo-lecular architecture at interface, chemisorption of dendron thoils, and surface aggregation of bolaform amphiphiles. Provided that we know more and more about the basic principles governing the surface morphology, it is believed that interfacial molecular assembly would be a very competitive supramolecular technique, and a potential application in many fields such as surface property adjustment, organic patterned devices, surface molecular

关键词： molecular self-assembly patterned surface nanostruc- tures.

A low redox potential and long life organic anode material for sodium-ion batteries

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Journal of Energy Chemistry 2025年第1期100卷 557-564页

作者： Zhi Li Yang Wei Kang Zhou Xin Huang Xing Zhou Jie Xu Taoyi Kong Junwei Lucas Bao Xiaoli Dong Yonggang Wang Department of Chemistry and Shanghai Key Laboratory of molecular Catalysis and Innovative Materials Institute of New Energy Collaborative Innovation Center of Chemistry for Energy Materials (iChEM) Fudan University Department of Chemistry Boston College School of Materials Science and Engineering Anhui University of Technology

Sodium-ion batteries （SIBs） with organic electrodes are an emerging research direction due to the sustainability of organic materials based on elements like C,H,O,and sodium ***,organic electrode materials for SIBs are mainly used as cathodes because of their relatively high redox potentials（>1 V）.Organic electrodes with low redox potential that can be used as anode are ***,a novel organic anode material （tetrasodium 1,4,5,8-naphthalenetetracarboxylate,Na4TDC） has been developed with low redox potential （spectroscopy and theoretical calculations,showing a high capacity of 208 mAh/g and an average decay rate of merely 0.022%per ***,the Na4TDC-hard carbon composite can further acquire improved capacity and cycling stability for 1200 cycles even with a high mass loading of up to 20 mg *** pairing with a thick Na3V2（PO4）3cathode (20.6 mg cm-2),the as-fabricated full cell exhibited high operating voltage （2.8 V）,excellent rate performance and cycling stability with a high capacity retention of 88.7% after 200 cycles,well highlighting the Na4TDC anode material for SIBs.

关键词： Organic anode material Low redox potential Composite anode Sodium-ion batteries

Influence of target temperature on femtosecond laser-ablated brass plasma spectroscopy

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Plasma Science and Technology 2020年第7期22卷 4-10页

作者： Junfeng SHAO Jin GUO Qiuyun WANG Anmin CHEN Mingxing JIN Institute of Atomic and molecular Physics Jilin UniversityChangchun 130012People's Republic of China Jilin Provincial Key Laboratory of Applied Atomic and molecular spectroscopy(Jilin University) Changchun 130012People’s Republic of China

Spectral intensity,electron temperature and density of laser-induced plasma(LIP) are important parameters for affecting sensitivity of laser-induced breakdown spectroscopy(LIBS).Increasing target temperature is an easy and feasible method to improve the *** this paper,a brass target in a temperature range from 25℃ to 200℃ was ablated to generate the LIP using femtosecond ***-resolved spectral emission of the femtosecond LIBS was measured under different target *** results showed that,compared with the experimental condition of 25℃,the spectral intensity of the femtosecond LIP was enhanced with more temperature *** addition,the electron temperature and density were calculated by Boltzmann equation and Stark broadening,indicating that the changes in the electron temperature and density of femtosecond LIP with the increase of the target temperature were different from each *** increasing the target temperature,the electron temperature increased while the electron density ***,in femtosecond LIBS,a hightemperature and low-density plasma with high emission can be generated by increasing the target *** increase in the target temperature can improve the resolution and sensitivity of femtosecond LIBS.

关键词： laser-induced breakdown spectroscopy time-resolved spectroscopy emission enhancement femtosecond laser target temperature

Time-resolved spectroscopy of femtosecond laser-induced Cu plasma with spark discharge

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Plasma Science and Technology 2019年第6期21卷 140-146页

作者： Qiuyun WANG Anmin CHEN Wanpeng XU Dan ZHANG Ying WANG Suyu LI Yuanfei JIANG Mingxing JIN Institute of Atomic and molecular Physics Jilin University Changchun 130012 People's Republic of China Jilin Provincial Key Laboratory of Applied Atomic and molecular spectroscopy(Jilin University) Changchun 130012 People's Republic of China

The combination of spark discharge and laser-induced breakdown spectroscopy (LIBS) is called spark discharge assisted *** works under laser-plasma triggered spark discharge mode,and shows its ability to enhance spectral emission *** work uses a femtosecond laser as the light souuce,since femtosecond laser has many advantages in laser-induced plasma compared with nanosecond laser,meanwhile,the study on femtosecond LIBS with spark discharge is ***-resolved spectroscopy of spark discharge assisted femtosecond LIBS was investigated under different discharge voltages and laser *** results showed that the spectral intensity was significantly enhanced by using spark discharge compared with LIBS ***,the spectral emission intensity using spark discharge assisted LIBS increased with the increase in the laser *** addition,at low laser energy,there was an obvious delay on the discharge time compared with high laser energy,and the discharge time with positive voltage was different from that with negative voltage.

关键词： laser-induced breakdown spectroscopy femtosecond laser spark discharge emission enhancement

Relativistic electron scattering from freely movable proton/μ^+ in the presence of strong laser field

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Chinese Physics B 2019年第9期28卷 169-174页

作者： Ningyue Wang Liguang Jiao Aihua Liu Institute of Atomic and molecular Physics Jilin UniversityChangchun 130012China College of Physics Jilin UniversityChangchun 130012China Jilin Provincial Key Laboratory of Applied Atomic and molecular spectroscopy Jilin UniversityChangchun 130012China

We have investigated the electron scattering from the freely movable spin-1/2 particle in the presence of a linearly polarized laser field in the first Born *** laser-dressed state of electrons is described by a time-dependent wave function which is derived from a perturbation *** the aids of numerical simulations, we explore the dependencies of the differential cross section on the laser field intensity as well as the electron-impact *** to the mobility of the target, the differential cross section of this process is smaller than that of Mott scattering.

关键词： electron scattering movable fermion laser assistance

Design and analysis of optically pumped semiconductor VECSEL with ANECz optical control layer

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Chinese Optics Letters 2008年第11期6卷 855-857页

作者：周毓麒赵大鹏李亚娟杨庆鑫 College of Physics Jilin UniversityChangchun 130023 Key Laboratory of Coherent Light Atomic and Molecular SpectroscopyMinistry of Education of ChinaJilin UniversityChangchun 130023

Through the reversible isomerization of trans-cis-trans under the linear polarization light, the molecules of azo materials have the same tropism which is vertical to the polarization of light. This means that azo materials have photo-induced birefringence which is related to optical power and polarization angle of the light. Based on the photo-induced birefringence of azo materials, we design a new type of optically pumped semiconductor vertical external cavity surface emitting laser （OPS-VECSEL） which can control the polarization and frequency of the ejection laser. The functional molecules of azo materials are [3-azo- （4＇nitro）]- （9-ethyl）-carbazole （ANECz）.

关键词： Birefringence Electric conductivity Optical properties Polarization Pumping (laser) Semiconductor lasers Stereochemistry Surface emitting lasers

Polarization-independent wavelength conversion using a single semiconductor optical amplifier

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Chinese Optics Letters 2005年第2期3卷 110-112页

作者：徐晓峰韦珏康智慧姜云朱卫中乔芸芸高锦岳 College of Physics Jilin University Changchun 130023 Key Lab for Coherent Light Atomic and Molecular Spectroscopy Educational Ministry of ChinaChangchun 130023

Polarization-independent wavelength conversion is demonstrated by using four-wave mixing （FWM） in a single semiconductor optical amplifier （SOA）. In this scheme, all the incident fields are split into two orthogonal-polarized parts by polarizing beam splitters （PBS）. Each of the two parts is then transmitted into one facet of the SOA and they are counter-propagating through the same amplifier. Wavelength conversion with the polarization sensitivity less than 1.3 dB is obtained over a range from 1510 to 1620 nm.

关键词： Four wave mixing Light amplifiers Light propagation Optical beam splitters Polarization Semiconductor devices