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
We report in this paper energy positions of the 2P<span style="color:#222222;font-family:-apple-system, BlinkMacSystemFont, " font-size:14px;white-space:normal;background-color:#ffffff;"=""...We report in this paper energy positions of the 2P<span style="color:#222222;font-family:-apple-system, BlinkMacSystemFont, " font-size:14px;white-space:normal;background-color:#ffffff;"="">°_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)nd <sup>2</sup>P, 2P<span style="color:#222222;font-family:-apple-system, BlinkMacSystemFont, " font-size:14px;white-space:normal;background-color:#ffffff;"="">°_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)nd <sup>2</sup>S, 2P<span style="color:#222222;font-family:-apple-system, BlinkMacSystemFont, " font-size:14px;white-space:normal;background-color:#ffffff;"="">°_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)ns <sup>2</sup>D, 2P<span style="color:#222222;font-family:-apple-system, BlinkMacSystemFont, " font-size:14px;white-space:normal;background-color:#ffffff;"="">°_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>S)nd <sup>2</sup>D, and 2P<span style="color:#222222;font-family:-apple-system, BlinkMacSystemFont, " font-size:14px;white-space:normal;background-color:#ffffff;"="">°_2s<sup>2</sup>2p<sup>3</sup>(<sup>3</sup>P)np <sup>2</sup>D Rydberg series in the photoionization spectra originating from 2P<span style="color:#222222;font-family:-apple-system, BlinkMacSystemFont, " font-size:14px;white-space:normal;background-color:#ffffff;"="">° metastable state of O+ ions. Calculations are performed up to n = 30 using the Modified Orbital Atomic Theory (MAOT). The present results are compared to the experimental data of Aguilar 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
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
Numerical atomic orbitals have been successfully used in molecular simulations as a basis set,which provides a nature,physical description of the electronic states and is suitable for ■(N)calculations based on the st...Numerical atomic orbitals have been successfully used in molecular simulations as a basis set,which provides a nature,physical description of the electronic states and is suitable for ■(N)calculations based on the strictly localized property.This paper presents a numerical analysis for some simplified atomic orbitals,with polynomial-type and confined Hydrogen-like radial basis functions respectively.We give some a priori error estimates to understand why numerical atomic orbitals are computationally efficient in electronic structure calculations.展开更多
In order to investigate the effect of space environmental factors on spacecraft materials, a ground-based simulation facility for space atomic oxygen(AO) irradiation was developed in our laboratory. Some Kapton film...In order to investigate the effect of space environmental factors on spacecraft materials, a ground-based simulation facility for space atomic oxygen(AO) irradiation was developed in our laboratory. Some Kapton film samples were subjected to AO beam generated by this facility. The Kapton films before and after AO exposure were analyzed comparatively using optical microscopy, scanning electronic microscopy, atomic force microscopy, high-precision microbalance, and X-ray photoelectron spectroscopy. The experimental results indicate that the transmittance of Kapton film will be reduced by AO irradiation notably, and its color deepens from pale yellow to brown. Surface roughness of the AO-treated sample is already increased obviously after AO irradiation for 5 hours, and exhibits a flannel-like appearance after 15 hours’ exposure in AO beam. The imide rings and benzene rings in kapton molecule are partially decomposed, and some new bonds form during AO irradiation. The mass loss of kapton film increases linearly with the increase of AO fluence, which is resulted from the formation of volatile products, such as CO, CO2 and NOx. The breakage in structure and degradation in properties of AO-treated Kapton film can be attributed to the integrated effect ofimpaction and oxidization of AO beam. The test results agree well with the space flight experimental data.展开更多
The technological advances in Lithium-ion batteries have created many new applications, including electric vehicles. In this short note, we shall explain in simple terms the basic physics why and how it is possible to...The technological advances in Lithium-ion batteries have created many new applications, including electric vehicles. In this short note, we shall explain in simple terms the basic physics why and how it is possible to have high energy capacity in Lithium-ion batteries. However, heating has been a common problem and without appropriate design, they might give fire and explosion as reported.展开更多
The electron capture in N^(5+)-H collisions imbedded in a Debye plasma is studied by using the two-center atomic orbital close-coupling method in the energy range from 1 keV/u to 200 keV/u.The atomic orbitals and elec...The electron capture in N^(5+)-H collisions imbedded in a Debye plasma is studied by using the two-center atomic orbital close-coupling method in the energy range from 1 keV/u to 200 keV/u.The atomic orbitals and electron binding energies of atomic states are calculated within the Debye-Huckel approximation of the screened Coulomb potential and used in atomic orbital close-coupling dynamics formalism to calculate the electron capture cross sections.The electron capture cross sections and the charge transfer spectral lines of N^(4+)(1s^(2)nl)for a number of representative screening parameter values are presented and discussed.It is found that the screening of Coulomb interactions affects the entire collision dynamics and the magnitude and energy behavior of state-selective cross sections.The changes in electron binding energies and capture cross sections when the interaction screening varies introduce dramatic changes in the radiation spectrum of N^(4+)(1s^(2)nl)capture states with respect to the unscreened interaction case.展开更多
The electron capture processes in collisions of Li3+ion with Li(1s22s)and Li(1s22p0,1)are investigated by using the two-center atomic orbital close-coupling method in the energy range from 0.1 keV/u to 300 keV/u.The i...The electron capture processes in collisions of Li3+ion with Li(1s22s)and Li(1s22p0,1)are investigated by using the two-center atomic orbital close-coupling method in the energy range from 0.1 keV/u to 300 keV/u.The interaction of the active electrons with the target ion is represented by a model potential.The present results for the Li3+–Li(1s22s)system are compared with the available theoretical data and general agreement is obtained for the high collision energies.It is also found that the total and partial electron capture cross sections are sensitive to the initial charge cloud alignment in the low energy region.展开更多
The semiclassical non-perturbative atomic orbital close-coupling approach has been employed to study the electron capture and excitation processes in He^(2+)-H(1s)and He^(2+)-H(2s)collision systems.In order to ensure ...The semiclassical non-perturbative atomic orbital close-coupling approach has been employed to study the electron capture and excitation processes in He^(2+)-H(1s)and He^(2+)-H(2s)collision systems.In order to ensure the accuracy of our calculated cross sections,a large number of high excited states and pseudostates are included in the expansion basis sets which are centered on the target and projectile,respectively.The total and partial charge transfer and excitation cross sections are obtained for a wide-energy domain ranging from 1 keV/amu to 200 keV/amu.The present calculations are also compared with the results from other theoretical methods.These cross section data are useful for the investigation of astrophysics and laboratory plasma.展开更多
Seven new sesquiterpenoids, namely eupatochinilides Ⅰ-Ⅶ (1-7), together with eight known compounds, euponin (8), mollisorin A (9), niveusin B (10), 8β-(4'-acetoxy-tiglyloxy)-3β-hydroxy-6Hβ,7Hα-germacr...Seven new sesquiterpenoids, namely eupatochinilides Ⅰ-Ⅶ (1-7), together with eight known compounds, euponin (8), mollisorin A (9), niveusin B (10), 8β-(4'-acetoxy-tiglyloxy)-3β-hydroxy-6Hβ,7Hα-germacra-1(10)E,4E,11(13)-trien-6,12-olide (11), eupalinifide B (12), 8β-(4'-hydroxytigloyloxy)-5-desoxy-8-desacyleuparotin (13), 3-deacetyeupalinin A (14), and 15-hydroxyleptocarpin (15), were isolated from the ethanolic extract of the whole plant of Eupatorium chinense L. Their structures and stereochemistry were established by spectroscopic methods and GIAO based ^13C NMR chemical shift calculations.展开更多
文摘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.
文摘We report in this paper energy positions of the 2P<span style="color:#222222;font-family:-apple-system, BlinkMacSystemFont, " font-size:14px;white-space:normal;background-color:#ffffff;"="">°_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)nd <sup>2</sup>P, 2P<span style="color:#222222;font-family:-apple-system, BlinkMacSystemFont, " font-size:14px;white-space:normal;background-color:#ffffff;"="">°_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)nd <sup>2</sup>S, 2P<span style="color:#222222;font-family:-apple-system, BlinkMacSystemFont, " font-size:14px;white-space:normal;background-color:#ffffff;"="">°_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>D)ns <sup>2</sup>D, 2P<span style="color:#222222;font-family:-apple-system, BlinkMacSystemFont, " font-size:14px;white-space:normal;background-color:#ffffff;"="">°_2s<sup>2</sup>2p<sup>2</sup>(<sup>1</sup>S)nd <sup>2</sup>D, and 2P<span style="color:#222222;font-family:-apple-system, BlinkMacSystemFont, " font-size:14px;white-space:normal;background-color:#ffffff;"="">°_2s<sup>2</sup>2p<sup>3</sup>(<sup>3</sup>P)np <sup>2</sup>D Rydberg series in the photoionization spectra originating from 2P<span style="color:#222222;font-family:-apple-system, BlinkMacSystemFont, " font-size:14px;white-space:normal;background-color:#ffffff;"="">° metastable state of O+ ions. Calculations are performed up to n = 30 using the Modified Orbital Atomic Theory (MAOT). The present results are compared to the experimental data of Aguilar 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.
文摘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.
基金The research for this paper has been enabled by the Alexander von Humboldt Foundation,whose support for the long term visit of Huajie Chen at Technische Universit¨at Berlin is gratefully acknowledged.
文摘Numerical atomic orbitals have been successfully used in molecular simulations as a basis set,which provides a nature,physical description of the electronic states and is suitable for ■(N)calculations based on the strictly localized property.This paper presents a numerical analysis for some simplified atomic orbitals,with polynomial-type and confined Hydrogen-like radial basis functions respectively.We give some a priori error estimates to understand why numerical atomic orbitals are computationally efficient in electronic structure calculations.
基金Funded by the Distinguished Young Scholars of NSFC(51125023)the Major State Basic Research Development Programof China(2011CB013405)the Natural Science Foundation of Beijing City(3120001)
文摘In order to investigate the effect of space environmental factors on spacecraft materials, a ground-based simulation facility for space atomic oxygen(AO) irradiation was developed in our laboratory. Some Kapton film samples were subjected to AO beam generated by this facility. The Kapton films before and after AO exposure were analyzed comparatively using optical microscopy, scanning electronic microscopy, atomic force microscopy, high-precision microbalance, and X-ray photoelectron spectroscopy. The experimental results indicate that the transmittance of Kapton film will be reduced by AO irradiation notably, and its color deepens from pale yellow to brown. Surface roughness of the AO-treated sample is already increased obviously after AO irradiation for 5 hours, and exhibits a flannel-like appearance after 15 hours’ exposure in AO beam. The imide rings and benzene rings in kapton molecule are partially decomposed, and some new bonds form during AO irradiation. The mass loss of kapton film increases linearly with the increase of AO fluence, which is resulted from the formation of volatile products, such as CO, CO2 and NOx. The breakage in structure and degradation in properties of AO-treated Kapton film can be attributed to the integrated effect ofimpaction and oxidization of AO beam. The test results agree well with the space flight experimental data.
文摘The technological advances in Lithium-ion batteries have created many new applications, including electric vehicles. In this short note, we shall explain in simple terms the basic physics why and how it is possible to have high energy capacity in Lithium-ion batteries. However, heating has been a common problem and without appropriate design, they might give fire and explosion as reported.
基金supported by the National Basic Research Program of China(Grant No.2013CB922200)by the National Natural Science Foundation of China(Grant Nos.11204017,11474033 and 11474032)by the foundation for the development of Science and Technology of China Academy of Engineering Physics(Grant No.2013A0102005).
文摘The electron capture in N^(5+)-H collisions imbedded in a Debye plasma is studied by using the two-center atomic orbital close-coupling method in the energy range from 1 keV/u to 200 keV/u.The atomic orbitals and electron binding energies of atomic states are calculated within the Debye-Huckel approximation of the screened Coulomb potential and used in atomic orbital close-coupling dynamics formalism to calculate the electron capture cross sections.The electron capture cross sections and the charge transfer spectral lines of N^(4+)(1s^(2)nl)for a number of representative screening parameter values are presented and discussed.It is found that the screening of Coulomb interactions affects the entire collision dynamics and the magnitude and energy behavior of state-selective cross sections.The changes in electron binding energies and capture cross sections when the interaction screening varies introduce dramatic changes in the radiation spectrum of N^(4+)(1s^(2)nl)capture states with respect to the unscreened interaction case.
基金Project supported by the National Key Research and Development Program of China(Grant No.2017YFA0402300)the National Natural Science Foundation of China(Grant No.11774037)+1 种基金International Atomic Energy Agency,China(Grant No.23196/R0)the Science Challenge Project of China(Grant No.TZ2016001)
文摘The electron capture processes in collisions of Li3+ion with Li(1s22s)and Li(1s22p0,1)are investigated by using the two-center atomic orbital close-coupling method in the energy range from 0.1 keV/u to 300 keV/u.The interaction of the active electrons with the target ion is represented by a model potential.The present results for the Li3+–Li(1s22s)system are compared with the available theoretical data and general agreement is obtained for the high collision energies.It is also found that the total and partial electron capture cross sections are sensitive to the initial charge cloud alignment in the low energy region.
基金supported by the National Key Research and Development Program of China (Grant No.2022YFA 1602500)the National Natural Science Foundation of China (Grant Nos.11934004 and 12241410).
文摘The semiclassical non-perturbative atomic orbital close-coupling approach has been employed to study the electron capture and excitation processes in He^(2+)-H(1s)and He^(2+)-H(2s)collision systems.In order to ensure the accuracy of our calculated cross sections,a large number of high excited states and pseudostates are included in the expansion basis sets which are centered on the target and projectile,respectively.The total and partial charge transfer and excitation cross sections are obtained for a wide-energy domain ranging from 1 keV/amu to 200 keV/amu.The present calculations are also compared with the results from other theoretical methods.These cross section data are useful for the investigation of astrophysics and laboratory plasma.
基金Project supported by the National Natural Science Foundation of China (No. 30025044) and the Foundation of the Ministry of Science and Technology of China (No. 2002CB512807).
文摘Seven new sesquiterpenoids, namely eupatochinilides Ⅰ-Ⅶ (1-7), together with eight known compounds, euponin (8), mollisorin A (9), niveusin B (10), 8β-(4'-acetoxy-tiglyloxy)-3β-hydroxy-6Hβ,7Hα-germacra-1(10)E,4E,11(13)-trien-6,12-olide (11), eupalinifide B (12), 8β-(4'-hydroxytigloyloxy)-5-desoxy-8-desacyleuparotin (13), 3-deacetyeupalinin A (14), and 15-hydroxyleptocarpin (15), were isolated from the ethanolic extract of the whole plant of Eupatorium chinense L. Their structures and stereochemistry were established by spectroscopic methods and GIAO based ^13C NMR chemical shift calculations.