It is crucial to understand the mechanism of low temperature CO oxidation reaction catalyzed by gold nanoparticles so as to find out the origin of the high catalytic reactivity and extend the indus‐trialization appli...It is crucial to understand the mechanism of low temperature CO oxidation reaction catalyzed by gold nanoparticles so as to find out the origin of the high catalytic reactivity and extend the indus‐trialization applications of nano gold catalysts. In this work, some theoretical works on CO adsorp‐tion, O2 adsorption, atomic oxygen adsorption, formation of surface gold oxide films, reaction mechanisms of CO oxidation involving O2 reaction with CO and O2 dissociation before reacting with CO on gold surfaces and Au/metal oxide were summarized, and the influences of coordination number, charge transfer and relativity of gold on CO oxidation reaction were briefly reviewed. It was found that CO reaction mechanism depended on the systems with or without oxide and the strong relativistic effects might play an important role in CO oxidation reaction on gold catalysts. In particular, the relativistic effects are related to the unique behaviors of CO adsorption, O adsorption, O2 activation on gold surfaces, effects of coordination number and the wide gap between the chem‐ical inertness of bulk gold and high catalytic activity of nano gold. The present work helps us to understand the CO oxidation reaction mechanism on gold catalysts and the influence of relativistic effects on gold catalysis.展开更多
Low lying excited states of beryllium are calculated with multiconfiguration interaction method. The relativisitic corrections and mass polarization are included. The oscillator strength and radiation rates are also ...Low lying excited states of beryllium are calculated with multiconfiguration interaction method. The relativisitic corrections and mass polarization are included. The oscillator strength and radiation rates are also calculated. Our results are in good agreement with other theoretical data.展开更多
离化态原子广泛存在于等离子体物质中,其相关性质是天体物理、受控核聚变等前沿科学研究领域的重要基础.基于独立电子近似,本文系统研究了扩展周期表元素(2 Z 119)所有中性和离化态原子的基态电子结构.基于设计的原子轨道竞争图,系统总...离化态原子广泛存在于等离子体物质中,其相关性质是天体物理、受控核聚变等前沿科学研究领域的重要基础.基于独立电子近似,本文系统研究了扩展周期表元素(2 Z 119)所有中性和离化态原子的基态电子结构.基于设计的原子轨道竞争图,系统总结了各周期元素轨道竞争的规律,并结合离化态原子的局域自洽势阐明了其轨道竞争(即轨道塌陷)的机制;在此基础上,说明了部分元素性质与轨道竞争的关系.利用本文研究得到的离化态原子基态电子结构,可建立更精密计算相关原子的能级结构、跃迁几率等物理量之基础,从而满足高功率自由电子激光实验分析、原子核质量精密测量等前沿研究的需求.展开更多
Relativistic configuration interaction calculations for the states of 1s^22s^2, 1s^22s3l （l = s,p,d） and 1s^22p31 （l=s,p,d） configurations of iron are carried out using relativistic configuration interaction （RCI...Relativistic configuration interaction calculations for the states of 1s^22s^2, 1s^22s3l （l = s,p,d） and 1s^22p31 （l=s,p,d） configurations of iron are carried out using relativistic configuration interaction （RCI） and multi-configuration Dirac-Fock （MCDF） method in the active interaction approach. In the present calculation, a large-scale configuration expansion was used in describing the target states. These results are extensively compared with other available calculative and experimental and observed values, the corresponding present results are in good agreement with experimental and observed values, and some differences are found with other available calculative values. Because more relativistic effects are considered than before, the present results should be more accurate and reliable.展开更多
With a weak hyperon-hyperon （YY） interaction deduced from the new experimental data of AA potential, this paper has performed a calculation of the direct Urca （DURCA） processes in the framework of the relativistic...With a weak hyperon-hyperon （YY） interaction deduced from the new experimental data of AA potential, this paper has performed a calculation of the direct Urca （DURCA） processes in the framework of the relativistic mean field theory （RMFT） including σ＊ and φ mesons, in comparison with the results calculated with the strong YY interaction and with no （σ＊ ,φ ） mesons included. In neutron star matter, the weak YY interaction supplies the additional repulsive interaction between hyperons while the strong YY interaction supplies the attractive one. With the weak YY interaction, the effective masses of hyperons are larger than those with the strong YY interaction while smaller than those with no （σ＊ ,φ） mesons included. The threshold star masses for the DURCA processes involving nucleons and A are not sensitive to the strength of the YY interaction. The weak YY interaction leads to larger threshold masses for the DURCA process involving [1]1 and [1]0 than the other two cases. The process involving [1]0 can take place in the neutron star only when the weak YY interaction is used. The weak YY interaction is able to bring in the agreement with the observation of the neutron star with larger mass and faster cooling than the strong YY interaction.展开更多
In the framework of the relativistic mean field theory （RMFT）, the relativistic energy losses of the direct Urea processes with hyperons （Y-DURCA ） for reactions A → p ＋ e ＋ υe and ≡^-→ A＋e＋υe are studied...In the framework of the relativistic mean field theory （RMFT）, the relativistic energy losses of the direct Urea processes with hyperons （Y-DURCA ） for reactions A → p ＋ e ＋ υe and ≡^-→ A＋e＋υe are studied in neutron stars. We calculate the energy gap of A hyperons and investigate the effects of the ^1S0 superfluidity （SF） of A hyperons on the Y-DURCA processes. The calculated results are in line with the recent experimental data △ BAA ～ 1.01 ±0.20-0.11^＋0.18 MeV. The results indicate that the ^1S0 SF of A hyperons exists in most density ranges of happening the two reactions. The theoretical cooling curves are in agreement with observation data.展开更多
The potential energy surfaces are calculated for neutron-deficient At isotopes from A - 190 to 207 in an axially deformed relativistic mean-field approach, using a quadratic constraint scheme for the first time. We fi...The potential energy surfaces are calculated for neutron-deficient At isotopes from A - 190 to 207 in an axially deformed relativistic mean-field approach, using a quadratic constraint scheme for the first time. We find several minima in the potential energy surface for each nucleus, shape-coexistence, and quadratic deform are discussed.展开更多
Density functional theory （DFT） approach has been applied for the analysis of the bond between the [（H20）2] and the [M（gly）2] fragments in a series of trans and cis [M（gly）2[（H20）2] complexes. For comparativ...Density functional theory （DFT） approach has been applied for the analysis of the bond between the [（H20）2] and the [M（gly）2] fragments in a series of trans and cis [M（gly）2[（H20）2] complexes. For comparative purpose, both relativistic and non-relativistic calculations have been performed. The nature of the interaction between the [（H20）2] and [M（gly）2] fragments was investigated using energy decomposition analysis, Hirshfeld atomic charge variation, molecular orbital considerations and bond order decomposition analysis, respectively. Results reveal that the [（H20）：]-[M（gly）2] interaction lies from the hydrogen bridge interaction between these fragments. The strength of the bonding increases in the order Ni2＋ 〉 Pd2＋ 〉 Pt2＋ while the relativistic correction tends to strengthen the [（H2O）2---[M（gly）2] bond in the order Ni 〈 Pd 〈 Pt.展开更多
This paper presents a practical iterative algorithm for two-view metric reconstruction without any prior knowledge about the scene and motion in a nonsingular geometry configuration. The principal point is assumed to ...This paper presents a practical iterative algorithm for two-view metric reconstruction without any prior knowledge about the scene and motion in a nonsingular geometry configuration. The principal point is assumed to locate at the image center with zero skew and the same aspect ratio, and the interior parameters are fixed, so the self-calibration becomes focal-length cali- bration. Existing focal length calibration methods are direct solutions of a quadric composed of fundamental matrix, which are sensitive to noise. A quaternion-based linear iterative Least-Square Method is proposed in this paper, and one-dimensional searching for optimal focal length in a constrained region instead of solving optimization problems with inequality constraints is applied to simplify the computation complexity, then unique rotational matrix and translate vector are recovered. Experiments with simulation data and real images are given to verify the algorithm.展开更多
The potential energy curves （PECs） of three low-lying electronic states （X^3∑, a^1△, and a^3△） of SO radical have been studied by ab initio quantum chemical method. The calcula- tions were carried out with the ...The potential energy curves （PECs） of three low-lying electronic states （X^3∑, a^1△, and a^3△） of SO radical have been studied by ab initio quantum chemical method. The calcula- tions were carried out with the full valence complete active space self-consistent field method followed by the highly accurate valence internally contracted multireference configuration in- teraction （MRCI） approach in combination with correlation-consistent basis sets. Effects of the core-valence correlation and relativistic corrections on the PECs are taken into account. The core-valence correlation correction is carried out with the cc-pCVDZ basis set. The way to consider the relativistic correction is to use the second-order Douglas-Kroll Hamiltonian approximation, and the correction is performed at the level of cc-pV5Z basis set. To obtain more reliable results, the PECs determined by the MRCI calculations are also corrected for size-extensivity errors by means of the Davidson modification （MRCI＋Q）. These PECs are extrapolated to the complete basis set limit by the two-point energy extrapolation scheme. With these PECs, the spectroscopic parameters are determined.展开更多
Deng-Fan potential originally appeared many years ago as an attractive proposition for molecular systems. On the contrary to the ground state of one-dimensional Schr6dinger equation, this potential fails to admit exac...Deng-Fan potential originally appeared many years ago as an attractive proposition for molecular systems. On the contrary to the ground state of one-dimensional Schr6dinger equation, this potential fails to admit exact analytical solutions for arbitrary quantum number in both relativistic and nonrelativistic regime. Because of this complexity, there exists only few papers, which discuss this interesting problem. Here, using an elegant ansatz, we have calculated the system spectra as well as the eigenfunctions in the general case of unequal vector and scalar potentials under Klein-Gordon equation.展开更多
基金supported by the National Natural Science Foundation of China (21103165)
文摘It is crucial to understand the mechanism of low temperature CO oxidation reaction catalyzed by gold nanoparticles so as to find out the origin of the high catalytic reactivity and extend the indus‐trialization applications of nano gold catalysts. In this work, some theoretical works on CO adsorp‐tion, O2 adsorption, atomic oxygen adsorption, formation of surface gold oxide films, reaction mechanisms of CO oxidation involving O2 reaction with CO and O2 dissociation before reacting with CO on gold surfaces and Au/metal oxide were summarized, and the influences of coordination number, charge transfer and relativity of gold on CO oxidation reaction were briefly reviewed. It was found that CO reaction mechanism depended on the systems with or without oxide and the strong relativistic effects might play an important role in CO oxidation reaction on gold catalysts. In particular, the relativistic effects are related to the unique behaviors of CO adsorption, O adsorption, O2 activation on gold surfaces, effects of coordination number and the wide gap between the chem‐ical inertness of bulk gold and high catalytic activity of nano gold. The present work helps us to understand the CO oxidation reaction mechanism on gold catalysts and the influence of relativistic effects on gold catalysis.
文摘Low lying excited states of beryllium are calculated with multiconfiguration interaction method. The relativisitic corrections and mass polarization are included. The oscillator strength and radiation rates are also calculated. Our results are in good agreement with other theoretical data.
文摘离化态原子广泛存在于等离子体物质中,其相关性质是天体物理、受控核聚变等前沿科学研究领域的重要基础.基于独立电子近似,本文系统研究了扩展周期表元素(2 Z 119)所有中性和离化态原子的基态电子结构.基于设计的原子轨道竞争图,系统总结了各周期元素轨道竞争的规律,并结合离化态原子的局域自洽势阐明了其轨道竞争(即轨道塌陷)的机制;在此基础上,说明了部分元素性质与轨道竞争的关系.利用本文研究得到的离化态原子基态电子结构,可建立更精密计算相关原子的能级结构、跃迁几率等物理量之基础,从而满足高功率自由电子激光实验分析、原子核质量精密测量等前沿研究的需求.
基金supported by the Leshan Teachers College under Grant No.206113
文摘Relativistic configuration interaction calculations for the states of 1s^22s^2, 1s^22s3l （l = s,p,d） and 1s^22p31 （l=s,p,d） configurations of iron are carried out using relativistic configuration interaction （RCI） and multi-configuration Dirac-Fock （MCDF） method in the active interaction approach. In the present calculation, a large-scale configuration expansion was used in describing the target states. These results are extensively compared with other available calculative and experimental and observed values, the corresponding present results are in good agreement with experimental and observed values, and some differences are found with other available calculative values. Because more relativistic effects are considered than before, the present results should be more accurate and reliable.
基金Supported by the Natural Science Fundamental Research Project of Jiangsu Colleges and Universities under Grant No.10KJB140002
文摘With a weak hyperon-hyperon （YY） interaction deduced from the new experimental data of AA potential, this paper has performed a calculation of the direct Urca （DURCA） processes in the framework of the relativistic mean field theory （RMFT） including σ＊ and φ mesons, in comparison with the results calculated with the strong YY interaction and with no （σ＊ ,φ ） mesons included. In neutron star matter, the weak YY interaction supplies the additional repulsive interaction between hyperons while the strong YY interaction supplies the attractive one. With the weak YY interaction, the effective masses of hyperons are larger than those with the strong YY interaction while smaller than those with no （σ＊ ,φ） mesons included. The threshold star masses for the DURCA processes involving nucleons and A are not sensitive to the strength of the YY interaction. The weak YY interaction leads to larger threshold masses for the DURCA process involving [1]1 and [1]0 than the other two cases. The process involving [1]0 can take place in the neutron star only when the weak YY interaction is used. The weak YY interaction is able to bring in the agreement with the observation of the neutron star with larger mass and faster cooling than the strong YY interaction.
基金Supported by National Natural Science Foundation of China under Grant Nos. 10675024, 11075063the National Fundamental Fund project Subsidy Funds of Personnel Training J0730311
文摘In the framework of the relativistic mean field theory （RMFT）, the relativistic energy losses of the direct Urea processes with hyperons （Y-DURCA ） for reactions A → p ＋ e ＋ υe and ≡^-→ A＋e＋υe are studied in neutron stars. We calculate the energy gap of A hyperons and investigate the effects of the ^1S0 superfluidity （SF） of A hyperons on the Y-DURCA processes. The calculated results are in line with the recent experimental data △ BAA ～ 1.01 ±0.20-0.11^＋0.18 MeV. The results indicate that the ^1S0 SF of A hyperons exists in most density ranges of happening the two reactions. The theoretical cooling curves are in agreement with observation data.
基金The project supported by National Natural Science Foundation of China under Grant Nos. 10475116, 10535010, and 10235030, and Asia-Europe Link in Nuclear Physics and Astrophysics under Grant No. CN/ASIA-LINK/008 （094-791） and by Major State Basic Research Development Program of China under Grant No. 2007CB815000
文摘The potential energy surfaces are calculated for neutron-deficient At isotopes from A - 190 to 207 in an axially deformed relativistic mean-field approach, using a quadratic constraint scheme for the first time. We find several minima in the potential energy surface for each nucleus, shape-coexistence, and quadratic deform are discussed.
文摘Density functional theory （DFT） approach has been applied for the analysis of the bond between the [（H20）2] and the [M（gly）2] fragments in a series of trans and cis [M（gly）2[（H20）2] complexes. For comparative purpose, both relativistic and non-relativistic calculations have been performed. The nature of the interaction between the [（H20）2] and [M（gly）2] fragments was investigated using energy decomposition analysis, Hirshfeld atomic charge variation, molecular orbital considerations and bond order decomposition analysis, respectively. Results reveal that the [（H20）：]-[M（gly）2] interaction lies from the hydrogen bridge interaction between these fragments. The strength of the bonding increases in the order Ni2＋ 〉 Pd2＋ 〉 Pt2＋ while the relativistic correction tends to strengthen the [（H2O）2---[M（gly）2] bond in the order Ni 〈 Pd 〈 Pt.
文摘This paper presents a practical iterative algorithm for two-view metric reconstruction without any prior knowledge about the scene and motion in a nonsingular geometry configuration. The principal point is assumed to locate at the image center with zero skew and the same aspect ratio, and the interior parameters are fixed, so the self-calibration becomes focal-length cali- bration. Existing focal length calibration methods are direct solutions of a quadric composed of fundamental matrix, which are sensitive to noise. A quaternion-based linear iterative Least-Square Method is proposed in this paper, and one-dimensional searching for optimal focal length in a constrained region instead of solving optimization problems with inequality constraints is applied to simplify the computation complexity, then unique rotational matrix and translate vector are recovered. Experiments with simulation data and real images are given to verify the algorithm.
文摘The potential energy curves （PECs） of three low-lying electronic states （X^3∑, a^1△, and a^3△） of SO radical have been studied by ab initio quantum chemical method. The calcula- tions were carried out with the full valence complete active space self-consistent field method followed by the highly accurate valence internally contracted multireference configuration in- teraction （MRCI） approach in combination with correlation-consistent basis sets. Effects of the core-valence correlation and relativistic corrections on the PECs are taken into account. The core-valence correlation correction is carried out with the cc-pCVDZ basis set. The way to consider the relativistic correction is to use the second-order Douglas-Kroll Hamiltonian approximation, and the correction is performed at the level of cc-pV5Z basis set. To obtain more reliable results, the PECs determined by the MRCI calculations are also corrected for size-extensivity errors by means of the Davidson modification （MRCI＋Q）. These PECs are extrapolated to the complete basis set limit by the two-point energy extrapolation scheme. With these PECs, the spectroscopic parameters are determined.
文摘Deng-Fan potential originally appeared many years ago as an attractive proposition for molecular systems. On the contrary to the ground state of one-dimensional Schr6dinger equation, this potential fails to admit exact analytical solutions for arbitrary quantum number in both relativistic and nonrelativistic regime. Because of this complexity, there exists only few papers, which discuss this interesting problem. Here, using an elegant ansatz, we have calculated the system spectra as well as the eigenfunctions in the general case of unequal vector and scalar potentials under Klein-Gordon equation.
