تقرير
The Electron-pair Density Distribution of the ${^{1,3}\Pi_u}$ Excited States of H$_2$
| العنوان: | The Electron-pair Density Distribution of the ${^{1,3}\Pi_u}$ Excited States of H$_2$ |
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| المؤلفون: | Mercero, J. M., Rodríguez-Mayorga, M., Matito, E., Lopez, X., Ugalde, J. M. |
| المصدر: | Can. J. Chem. 94, 998 (2016) |
| سنة النشر: | 2016 |
| المجموعة: | Physics (Other) |
| مصطلحات موضوعية: | Physics - Chemical Physics |
| الوصف: | The non-monotonic behavior of the electron repulsion energy and the interelectronic distance, as a function of the internuclear separation, in the $^{3}\Pi_{u}$ excited state of the hydrogen molecule has been assessed by explicitly calculation and analysis of the electron-pair density distribution functions from high level ab initio Full Configuration Interaction wave functions, for both the $^{3}\Pi_{u}$ and the $^{1}\Pi_{u}$ states. Additionally, the Hund's rule as applied to these two states has been accounted for in terms of simple electronic shielding effects induced by wave function antisymmetrization. Comment: 11 pages, 4 figures |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1139/cjc-2016-0203 |
| URL الوصول: | http://arxiv.org/abs/1606.01821 |
| رقم الأكسشن: | edsarx.1606.01821 |
| قاعدة البيانات: | arXiv |
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