دورية أكاديمية
The benzene radical anion: A computationally demanding prototype for aromatic anions.
العنوان: | The benzene radical anion: A computationally demanding prototype for aromatic anions. |
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المؤلفون: | Bazante, Alexandre P., Davidson, E. R., Bartlett, Rodney J. |
المصدر: | Journal of Chemical Physics; 2015, Vol. 142 Issue 20, p1-9, 9p, 4 Diagrams, 9 Charts, 4 Graphs |
مصطلحات موضوعية: | BENZENE, RADICAL anions, PROTOTYPES, AROMATIC compounds, COUPLED-cluster theory, BASIS sets (Quantum mechanics) |
مستخلص: | The benzene radical anion is studied with ab initio coupled-cluster theory in large basis sets. Unlike the usual assumption, we find that, at the level of theory investigated, the minimum energy geometry is non-planar with tetrahedral distortion at two opposite carbon atoms. The anion is well known for its instability to auto-ionization which poses computational challenges to determine its properties. Despite the importance of the benzene radical anion, the considerable attention it has received in the literature so far has failed to address the details of its structure and shape-resonance character at a high level of theory. Here, we examine the dynamic Jahn-Teller effect and its impact on the anion potential energy surface. We find that a minimum energy geometry of C |
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قاعدة البيانات: | Complementary Index |
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