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首页> 外文期刊>The Journal of Chemical Physics >Multireference configuration interaction calculations for positronium halides
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Multireference configuration interaction calculations for positronium halides

机译：卤化posit的多参配位相互作用计算

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Multireference configuration interaction (MRCI) calculations of the positronium halides, PsF, PsCl, PsBr, and PsI, are carried out, to give positron ionization energies, positronium binding energies, and two-photon annihilation rates. All CI calculations consider only valence correlation effect with a frozen-core approximation, and use the orbitals with angular momentum up to 8. To incorporate the effects of many-body correlations in the energies and two-photon annihilation rates, the MRCI calculations are repeated with increasing reference configurations, and the full CI limits of these energies and annihilation rates are estimated. The contribution from orbitals having angular momentum greater than 8 to those values is also estimated. Relative to our previous single reference CI calculations, many-body correlation effects significantly increase the positron ionization energies, positronium binding energies, and two-photon annihilation rates. The structures of the positronium halides are also discussed. (C) 2005 American Institute of Physics.
机译：进行正基准卤化物PsF，PsCl，PsBr和PsI的多参考构型相互作用（MRCI）计算，得出正电子离子化能，正电子结合能和双光子an灭率。所有CI计算仅考虑具有冻结核近似的化合价效应，并使用角动量最大为8的轨道。要在能量和双光子an灭率中纳入多体关联的效应，请重复MRCI计算随着参考配置的增加，这些能量和an灭率的完全CI极限也被估算出来。还估计了角动量大于8的轨道对这些值的贡献。相对于我们先前的单个参考CI计算，多体关联效应显着提高了正电子电离能，正电子束缚能和双光子rates灭率。还讨论了正电子卤化物的结构。 （C）2005美国物理研究所。

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