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arXiv physics/9906046physics.atom-phphysics.chem-ph
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不同纯交换理论下的原子康普顿轮廓

Atomic Compton profiles within different exchange-only theories

Rajendra R. Zope, Manoj K. Harbola, Rajeev K. Pathak

摘要:

在Harbola-Sahni(HS)、Hartree-Fock(HF)理论和自相互作用修正(SIC)密度泛函模型下,计算并比较了一些惰性气体原子(He-Kr)的冲激康普顿轮廓(CP)J(q)和<p^n>期望值。计算了氦原子激发态的康普顿分布。虽然计算出的CP的发现,一般同意,他们略有不同,从另一个小的康普顿参数q值和大q值是很好的协议。三种理论中的<p^n>期望值也是相当的。HS形式主义似乎在动量空间中相当好地模仿了HF,建立了前者的逻辑一致性。

英文摘要:

The Impulse Compton Profiles (CP's) J(q) and the <p^n> - expectation values for some inert gas atoms (He-Kr) are computed and compared within the Harbola-Sahni (HS), Hartree-Fock(HF) theories and a Self Interaction Corrected (SIC) density functional model. The Compton profiles for excited states of Helium atom are also calculated. While the calculated CP's are found to generally agree, they differ slightly from one another for small values of the Compton parameter q and are in good agreement for large q values. The <p^n> expectation values within the three theories are also found to be comparable. The HS formalism seem to mimic HF reasonably well in the momentum space, establishing the logical consistency of the former.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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