The self-consistent Kohn-Sham equations for many-electron atoms are solved using the Coulomb wave function Discrete Variable Method (CWDVR). Wigner type functional is used to incorporate correlation functional. The di...The self-consistent Kohn-Sham equations for many-electron atoms are solved using the Coulomb wave function Discrete Variable Method (CWDVR). Wigner type functional is used to incorporate correlation functional. The discrete variable method is used for the uniform and optimal spatial grid discretization and solution of the Kohn-Sham equation. The equation is numerically solved using the CWDVR method. First time we have reported the solution of the Kohn-Sham equation on the ground state problem for the many-electronic atoms by the CWDVR method. Our results suggest CWDVR approach shown to be an efficient and precise solution of ground-state energies of atoms. We illustrate that the calculated electronic energies for He, Li, Be, B, C, N and O atoms are in good agreement with other best available values.展开更多
Calculation of total energies of the electronic ground states of atoms forms the basis for the frozen-core pseudopotentials used in atomistic calculations of much larger scale. Reference values for these energies prov...Calculation of total energies of the electronic ground states of atoms forms the basis for the frozen-core pseudopotentials used in atomistic calculations of much larger scale. Reference values for these energies provide a benchmark for the validation of new software to calculate such potentials. In addition, basic atomic-scale electronic properties such as the (first) ionization energy provide a simple check on the approximation used in the calculation method. We present a comparison of the total energies and ionization energies of atoms Z = 1 - 92 calculated in density functional theory with several levels of exchange-correlation functional and the Hartree-Fock method, comparing ionization energies to experiment. We also investigate the role of relativistic treatment on these energies.展开更多
为研究SF_6混合气体的放电参数特性,文中通过两项近似求解Boltzmann方程得到温度为300 K,不同混合比下SF_6/N_2、SF_6/CF_4的电子能量分布函数(EEDF)、折合电离系数α/N、折合吸附系数η/N和折合有效电离系数(α-η)/N,与其他文献结果对...为研究SF_6混合气体的放电参数特性,文中通过两项近似求解Boltzmann方程得到温度为300 K,不同混合比下SF_6/N_2、SF_6/CF_4的电子能量分布函数(EEDF)、折合电离系数α/N、折合吸附系数η/N和折合有效电离系数(α-η)/N,与其他文献结果对比,验证了该计算方法与放电参数的有效性。结果表明:SF_6/N_2、SF_6/CF_4两种混合气体都随折合场强E/N增大时,在较低电子能量区域的EEDF减小而在较高电子能量区域的EEDF增大,且SF_6/N_2混合气体在电子能量为3 e V附近存在EEDF的骤降现象,该现象与N_2的碰撞参数截面有关,而SF_6/CF_4混合气体不存在此现象;此外,SF_6/N_2、SF_6/CF_4两种混合气体随着折合场强E/N增大,折合电离系数α/N显著增大、折合吸附系数η/N减小,最终折合有效电离反应系数(α-η)/N也均随之增加。展开更多
A density functional theory investigation on the geometries, electronic structures, and electron detachment energies of BS, BS2, B（BS）2 and B（BS）3 has been performed in this work. The linear ground-state structure...A density functional theory investigation on the geometries, electronic structures, and electron detachment energies of BS, BS2, B（BS）2 and B（BS）3 has been performed in this work. The linear ground-state structures of BS （C∞v, ^1∑^＋） and BS2^- （O∞h, ^1∑g^＋） prove to be similar to the previously reported BO and BO2 with systematically lower electron detachment energies. Small boron sulfide clusters are found to favor the formation of -B=S groups which function basically as a-radicals and dominate the ground-state structures of the systems. The perfect linear B（BS）2^-（D∞h, ^3∑g） and beautiful equilateral triangle B（BS）3^- （D3h,^2A1”） turn out to be analogous to the well-known C2v BH2 and O3h BH3, respectively. The electron affinities of BS, BS2, B（BS）2 and B（BS）3 are predicted to be 2.3, 3.69, 3.00 and 3.45 eV, respectively. The electron detachment energies calculated for BS^-, BS2^-, B（BS）2^-, and B（BS）3^- may facilitate future photoelectron spectroscopy measurements to characterize the geometrical and electronic structures of these anions.展开更多
文摘The self-consistent Kohn-Sham equations for many-electron atoms are solved using the Coulomb wave function Discrete Variable Method (CWDVR). Wigner type functional is used to incorporate correlation functional. The discrete variable method is used for the uniform and optimal spatial grid discretization and solution of the Kohn-Sham equation. The equation is numerically solved using the CWDVR method. First time we have reported the solution of the Kohn-Sham equation on the ground state problem for the many-electronic atoms by the CWDVR method. Our results suggest CWDVR approach shown to be an efficient and precise solution of ground-state energies of atoms. We illustrate that the calculated electronic energies for He, Li, Be, B, C, N and O atoms are in good agreement with other best available values.
文摘Calculation of total energies of the electronic ground states of atoms forms the basis for the frozen-core pseudopotentials used in atomistic calculations of much larger scale. Reference values for these energies provide a benchmark for the validation of new software to calculate such potentials. In addition, basic atomic-scale electronic properties such as the (first) ionization energy provide a simple check on the approximation used in the calculation method. We present a comparison of the total energies and ionization energies of atoms Z = 1 - 92 calculated in density functional theory with several levels of exchange-correlation functional and the Hartree-Fock method, comparing ionization energies to experiment. We also investigate the role of relativistic treatment on these energies.
文摘为研究SF_6混合气体的放电参数特性,文中通过两项近似求解Boltzmann方程得到温度为300 K,不同混合比下SF_6/N_2、SF_6/CF_4的电子能量分布函数(EEDF)、折合电离系数α/N、折合吸附系数η/N和折合有效电离系数(α-η)/N,与其他文献结果对比,验证了该计算方法与放电参数的有效性。结果表明:SF_6/N_2、SF_6/CF_4两种混合气体都随折合场强E/N增大时,在较低电子能量区域的EEDF减小而在较高电子能量区域的EEDF增大,且SF_6/N_2混合气体在电子能量为3 e V附近存在EEDF的骤降现象,该现象与N_2的碰撞参数截面有关,而SF_6/CF_4混合气体不存在此现象;此外,SF_6/N_2、SF_6/CF_4两种混合气体随着折合场强E/N增大,折合电离系数α/N显著增大、折合吸附系数η/N减小,最终折合有效电离反应系数(α-η)/N也均随之增加。
基金Supported by the National Natural Science Foundation of China (No. 20573088)
文摘A density functional theory investigation on the geometries, electronic structures, and electron detachment energies of BS, BS2, B（BS）2 and B（BS）3 has been performed in this work. The linear ground-state structures of BS （C∞v, ^1∑^＋） and BS2^- （O∞h, ^1∑g^＋） prove to be similar to the previously reported BO and BO2 with systematically lower electron detachment energies. Small boron sulfide clusters are found to favor the formation of -B=S groups which function basically as a-radicals and dominate the ground-state structures of the systems. The perfect linear B（BS）2^-（D∞h, ^3∑g） and beautiful equilateral triangle B（BS）3^- （D3h,^2A1”） turn out to be analogous to the well-known C2v BH2 and O3h BH3, respectively. The electron affinities of BS, BS2, B（BS）2 and B（BS）3 are predicted to be 2.3, 3.69, 3.00 and 3.45 eV, respectively. The electron detachment energies calculated for BS^-, BS2^-, B（BS）2^-, and B（BS）3^- may facilitate future photoelectron spectroscopy measurements to characterize the geometrical and electronic structures of these anions.
