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Ab Initio Calculation on Spectroscopic Properties and Radiative Lifetimes of Low-Lying Excited States of NaK

Chinese Journal of Chemical Physics 2019年第6期32卷 667-673,I0002页

作者： Shi-yang Zhang Feng Xie Feng-dong Jia Xiao-kang Li Ru-quan Wang Rui Li Yong Wu Zhi-ping Zhong School of Physics University of Chinese Academy of SciencesBeijing 100049China Institute of Nuclear and New Energy Technology Collaborative Innovation Center of Advanced Nuclear Energy TechnologyKey Laboratory of Advanced Reactor Engineering and Safety of Ministry of EducationTsinghua UniversityBeijing 100084China Institute of Physics Chinese Academy of SciencesBeijing 100190China Data Center for High Energy Density Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Department of Physics College of ScienceQiqihar UniversityQiqihar 161006China CAS Center for Excellence in Topological Quantum Computation University of Chinese Academy of SciencesBeijing 100190China

We performed high-level ab initio calculations on electronic structure of Na K. The potential energy curves (PECs) of 10 Λ-S states correlated with the three lowest dissociation limits have been calculated. On the basis of the calculated PECs, the spectroscopic constants of the boundΛ-S states are obtained, which are in good agreement with experimental results. The maximum vibrational quantum numbers of the singlet ground state X^1Σ^+ and the triplet ground state a^3Σ^+ have been analyzed with the semiclassical scattering theory. Transition properties including transition dipole moments, Franck-Condon factors, and radiative lifetimes have been investigated. The research results indicate that such calculations can provide fairly reliable estimation of parameters for the ultracold alkali diatomic molecular experiment.

关键词： Ultracold dipolar molecule Transition dipole moment Spectroscopic constants potential curves

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Oxygen pressure acid leaching of artificial sphalerite catalyzed by Fe^3+/Fe^2+self-precipitation

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Journal of Central South University 2020年第6期27卷 1703-1713页

作者： TIAN Lei GONG Ao WU Xuan-gao XU Zhi-feng ZHANG Ting-an LIU Yan WEI Kui-xian YU Zhan-liang School of Metallurgical and Chemical Engineering Jiangxi University of Science and TechnologyGanzhou 341000China The State Key Laboratory of Pressure Hydrometallurgical Technology of Associated Nonferrous Metal Resources Kunming 650503China Key Laboratory for Ecological Utilization of Multimetallic Mineral Ministry of EducationShenyang 110819China

The mechanism of oxygen pressure acid leaching of sphalerite catalyzed by Fe^3+/Fe^2+self-precipitation was investigated in this *** sphalerite was fabricated with varying amounts of iron content via the sintering of ZnS and FeS and used for the pressure acid leaching *** variations in the potential of the pressure leaching system were investigated by using a self-designed potential *** results showed that compared to the non-iron sphalerite,there was a violent redox reaction between the 25.70%Fe-artificial sphalerite and dissolved oxygen during the process of pressure leaching;and the catalytic mechanism was attributed to the redox couple Fe^3+/Fe^2+,where Fe3+oxidizes the H2S gas film and the reduced Fe2+state is subsequently oxidized by the dissolved ***,the effect of temperature,H2SO4 concentration,and oxygen partial pressure on the artificial sphalerite with different iron contents was *** sphalerite samples with iron content were observed to dissolve more easily in sulfuric acid compared to the non-iron ***,the activation energy of artificial sphalerite was observed to be lower in the sample with 25.70%iron content(22.26 kJ/mol)compared to that with no iron(32.31 kJ/mol);and the apparent reaction orders were obtained with respect to H2SO4 concentration(1.10 and 1.36)and oxygen partial pressure(1.29 and 1.41),respectively.A comprehensive kinetic model was developed on the basis of the experimental data and the fitted leaching ratio plot;and the kinetic equations for the leaching of sphalerite catalyzed by Fe^3+/Fe^2+self-precipitation were determined.

关键词： leaching mechanism catalyzed by Fe^3+/Fe^2+self-precipitation potential curves artificial sphalerite leaching kinetics activation energy reaction orders

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