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提出了构造碳原子1s22s22pns 3P态波函数的新方法,以Rayleigh-Ritz变分法为基础开发了一套计算碳原子1s22s22pns 3P态波函数和能量的Mathemtica程序,具体计算了碳原子1s22s22pns 3P(n=3-6)态的波函数和非相对论能量及其相对论修正值(包括质量修正、单体达尔文修正、双体达尔文修正、自旋-自旋接触相互作用修正),计算结果与实验值非常接近。 相似文献
3.
提出了构造碳原子1s~22s~22pns~3P态波函数的新方法,以Rayleigh-Ritz变分法为基础开发了一套计算碳原子1s~22s2~2pns~3P态波函数和能量的Mathemtica程序,具体计算了碳原子1s~22s~22pns~3P(n=3~6)态的波函数和非相对论能量及其相对论修正值(包括质量修正、单体达尔文修正、双体达尔文修正、自旋-自旋接触相互作用修正),计算结果与实验值非常接近. 相似文献
4.
采用一个包含坐标伸缩系数的简单有效的变分波函数,同时考虑到核的运动,利用Mathematic a语言开发了一个用变分法计算三体问题的程序,对氦原子和类氦离子(H-,He,Li +,Be++,B3+,C4+,N5+,O 6+)的非相对论基态能量和解析波 函数进行了变分计算.在此基础上,对非相对论哈密顿量进行相对论和辐射修正,并考虑到有 限核电荷半径的影响,得到了氦原子和类氦离子高精度的基态能量值.
关键词:
氦原子
类氦离子
变分法
基态能量
相对论修正 相似文献
5.
多电子原子能量的相对论修正 总被引:3,自引:1,他引:2
以Breit-Pauli哈密顿的球张量形式为基础,借助不可约张量理论,建立了计算多电子原子能量的相对论修正的一种解析理论形式,导出了多电子原子相对论修正项(包括相对论质量修正项、单体和双体达尔文修正项、自旋-自旋接触相互作用项和轨道-轨道相互作用项)在斯莱特表象中的矩阵元的解析表达式,完成了所有角向积分和自旋求和计算.利用所建立的理论,对类锂体系(1s)2(2p)2P态能量的相对论修正进行了具体计算. 相似文献
6.
将基态氦原子的波函数取作1s2和1s2s两个组态函数的叠加,利用组态相互作用方法解析计算了氦原子基态的非相对论能量.计算结果表明,考虑激发态1s2s与基态的相互作用,可以获得0.029 38Hartree的基态能量修正.本文的解析组态相互作用方法可作为量子力学教学的有益补充. 相似文献
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基于Rayleigh-Ritz变分原理,发展了一套处理弱耦合等离子体环境中多电子原子(离子)非相对论能量及其相对论修正的解析方法.通过考虑电子间交换相互作用以及内外壳层电子的屏蔽效应,计算了Ar~(16+)基态1s~2~1S、单激发态1sns~(1,3)S (n=2—5), 1snp~(1,3)P (n=2—5)和双激发态2snp~1P (n=2—5)非相对论能量及其相对论修正值(包括质量修正、单体和双体达尔文修正以及自旋-自旋接触相互作用项),讨论了等离子体屏蔽效应对能级的影响.结果表明:相对论质量修正和第一类达尔文修正占主导,比其他相对论修正项高出三个数量级.此外,等离子体屏蔽效应具有明显的态选择性,屏蔽效应对外壳层电子的影响大于内壳层电子,随着等离子体屏蔽参数的增加,外壳层电子轨道向外延展,激发态越高,延展程度越大. 相似文献
9.
氦原子自旋-自旋相互作用精细结构参数的理论计 总被引:8,自引:4,他引:4
利用多电子原子的精细结构哈密顿算符的球张量形式,通过计算氦原子的自旋-自旋相互作用哈密顿算符在|LSJMJ〉表象中的矩阵元,导出了氦原子的自旋-自旋相互作用精细结构参数的理论计算式,并就氦原子(n1s)(n2p)组态具体计算参数B之值. 相似文献
10.
《原子与分子物理学报》2010,(1)
提出了构造碳原子1s~22s~2pns~3P态波函数的新方法,以多电子原子精细结构哈密顿的球张量形式和不可约张量理论为基础,开发了一套计算碳原子1s~22s~2pns~3P态精细结构的Mathemtica程序,具体计算了碳原子1s~22s~22pns~3P(n=3~6)态的精细结构(包括自旋-轨道相互作用、自旋-其它轨道相互作用和自旋-自旋相互作用),计算结果与实验值非常接近. 相似文献
11.
Non-relativistic energies of 1s22s and 1s2
np (n⩽9) states for Co24+ ion are calculated by using the full-core plus correlation method. Our results of 1s22s and 1s22p states agree well with the high-precision results of Yan et al. Based on calculating the first-order corrections to the
energy from relativistic and mass-polarization effects, we estimate the higher-order relativistic contribution and QED correction
to the energy under a hydrogenic approximation. The transition energies, wavelengths and oscillator strengths for the 1s22s−1s2
np (n⩽9) transitions of this ion are calculated. The results agree with the experimental data available in literature satisfactorily.
By combining with quantum defect theory, our theoretical predictions on the energy and oscillator strength of this ion are
extrapolated to the whole energy region including continuous states. 相似文献
12.
L. Natarajan 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2001,15(3):287-292
In this work, the multiplet splitting in terms of a spin-dependent model is analyzed. The spin-polarized and unpolarized single
configuration Dirac-Fock-Slater wavefunctions have been used in the evaluation of the total energies of highly ionized argon
with different L shell population The transition energies of hollow argon atom with initial configurations 1s
0
1/22s
m
1/22p
n
1/22p
l
3/2 with m = 0 to 2 and n + l varying from 6 to 1 are reported in this work. The calculations have been carried out by taking into account a relativistic
exchange potential in the Dirac-Slater potential. To account for the correlation effects, a correction term has also been
considered perturbatively. The present calculations show that the spin-polarized technique which is mainly applied to the
ground states of atoms may also be applied to atoms ionized in the inner shells with a good degree of accuracy.
Received 5 December 2000 and Received in final form 9 April 2001 相似文献
13.
Summary Oscillator strengths of both length and velocity forms, for the inner-shell excitation 1s
22s
22p
63s
2
SskJ/e→1s
22s
22p
53s
22
PskJ/0 transition in the sodium isoelectronic sequence have been calculated employing the Tiwary approach for the configuration
interaction effect and the Breit-Pauli approach for the relativistic effect. Our results demonstrate that the configuration
interaction effect is more important than the relativistic effect for the lowly ionized atoms and the reverse is true for
the highly ionized atoms.
A part of this work was done while the author was Research Director and Professor, CNRS Laboratory, University of Paris-Sud
and Observatoire de Paris, Meudon, Paris, France. 相似文献
14.
The transition energies, wavelengths and oscillator strengths for the 1s22s-1s2 np (n ? 9) transitions of Ni25+ ion are calculated. In calculation of the energies, we not only take account of the firstorder corrections from relativistic and mass-polarization effects, but also estimate the higher-order relativistic contribution and QED correction by introducing the effective nuclear charge. The results agree with experimental data available in literature satisfactorily. Grotrian diagram showing these transitions is given. 相似文献
15.
M.N. Driker E.P. Ivanova L.N. Ivanov A.F. Shestakov 《Journal of Quantitative Spectroscopy & Radiative Transfer》1982,28(6):531-535
We have studied theoretically the structure of 1s22sn12pn2 levels in O- and F-like ions with z = 25 ÷ 40. Relativistic perturbation theory is used for the total interelectronic interaction. Allowance is made for Coulomb and relativistic interelectronic interactions. The first order perturbation theory for retardation of the interaction has been calculated fully. The complete calculation has also been made for the nonrelativistic correction in the second order and the Hartree-Fock part of the nonrelativistic correction in the third order. The Hartree-Fock relativistic correction in the second order has been taken into account fully for F-like ions and partially for O-like ions. Corrections to higher orders for z ? 28 have been found empirically and extrapolated to the region z = 29 ÷ 40. For energies of 2-2 transitions, calculation errors for z ? 28 do not exceed 900 cm-1 and do not increase with z. Typical errors obtained with conventional, more cumbersome calculations are 5000 cm-1 at z = 30. 相似文献
16.
Calculation of dielectronic recombination cross sections and rate coefficients for heliumlike carbon
J.-G. Wang T.-Q. Chang Y.-Z. Qu 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》1998,2(3):231-235
A simplified relativistic configuration interaction method is used to calculate the dielectronic recombination cross sections
and rate coefficients for heliumlike carbon. In this method, the infinite resonant doubly excited states can be treated conveniently
in the frame of Quantum Defect Theory. Our calculated cross sections are in agreements with the experimental measurements
except for the 1s2lnl'(n=6,7) resonances. The total energy-integrated cross sections and rate coefficients over all dielectronic resonances are in
agreements with the experimental measurements within percent.
Received: 7 July 1997 / Revised: 7 October 1997 / Accepted: 8 December 1997 相似文献
17.
We have calculated relativistic energies, Landé factors and lifetimes for 5d6s
2, 5d
26s, 6s
2
ns (n = 7–14), 6s
2
nd (n = 6–25), 6s
2
ng (n = 5–7), 6s
2
np (n = 6–25), 5d6s6p and 6s
2
nf (n = 5–23) excited levels outside the core [Xe]4f14 in neutral lutetium (Z = 71) using Cowan’s relativistic Hartree-Fock (HFR) method. The results obtained have been compared
with other calculations and experiments. 相似文献
18.
Transition amplitudes and transition probabilities for the two-photon 1s–2s transition in the hydrogen atom and 11
s–21
s transition in helium atom have been calculated using a partial-closure approach. The dominant term is calculated exactly
and the remaining sum over intermediate states is calculated using a mean excitation energy. Our value of the transition amplitudes
agree within 2% with the exact results for the hydrogen case. Our value of the transition probability for hydrogen is 8.50
s−1 which is in good accord with its known value 8.226 s−1. For helium, the photon energy distribution of the metastable 21
s state is in good agreement with the accurate values. The corresponding transition probability is 53.7 s−1 which is in good agreement with the accurate value 51.3 s−1. 相似文献
19.
The transition energies, wavelengths and dipole oscillator strengths of 1s22p—1s2
nd (3⩽n⩽9) for Mn22+ ion are calculated. The fine structure splittings of 1s2
nd (n</9) states for this ion are also evaluated. In calculating energy, the higher-order relativistic contribution is estimated
under a hydrogenic approximation. The quantum defect of Rydberg series 1s2
nd is determined according to the quantum defect theory. The results obtained in this paper excellently agree with the experimental
data available in literatures.
Supported by the National Natural Science Foundation of China (Grant No. 10774063) 相似文献
20.
V. G. Pal'chikov 《Hyperfine Interactions》2001,132(1-4):377-381
The wavelengths of the 1snp
1
P
1−1s
2
1
S
0 transitions in He-like Mg XI, F VIII (n= 4–8) and Al XII (n=6,9) have been calculated in the framework of the 1/Z expansion method including relativistic effects and QED contributions. It is found that QED corrections to the ground-state
ionization energy are significant at the present level of experimental accuracy.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献