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arXiv 1503.08679physics.atom-ph
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氢分子双激发态的Potential Energy曲线和广义振子强度

Potential Energy Curves and Generalized Oscillator Strength for Doubly Excited States of Hydrogen Molecule

Leonardo O. Santos, Alexandre B. Rocha, Rodrigo F. Nascimento, Nelson V. de Castro Faria, Ginette Jalbert

摘要:

在多参考组态相互作用(MRCI)水平上,计算了H $_2$分子双激发态在$1.2 a.u.\le R\le100 a.u.$范围内的势能曲线.我们着重研究了H $_2^+$分子离子的第二和第三电离阈值之间的$Q_2$态,即,$^2Σ_u^+$态,其中存在H(21)+ H(21 ')解离通道。MRCI方法使我们首次成功地识别了在2s态解离成氢原子的分子态。此外,还给出了三个双激发态的广义振子强度与转移动量的关系。(Some本文中的数字仅在电子版中为彩色)

英文摘要:

In this paper we report calculations of potential energy curves in the $1.2 a.u.\le R\le100 a.u.$ range at Multireference Configuration Interaction (MRCI) level for doubly excited states of the H$_2$ molecule. We have focused on the $Q_2$ states which lie between the second and third ionization thresholds of H$_2^+$ molecular ion, i.e., $^2Σ_u^+$ state in which lie the H(2l) + H(2l') dissociation channels. The MRCI approach allowed us to successfully identify for the first time the molecular state which dissociates into hydrogen atoms at 2s state. Further, Generalized Oscillator Strength as a function of transferred momentum for three doubly excited states is also presented. (Some figures in this article are in colour only in the electronic version)

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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