Exchange Interactions in Crystalline Aromatic Hydrocarbons
| العنوان: | Exchange Interactions in Crystalline Aromatic Hydrocarbons |
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| المؤلفون: | Richard C. Shapiro, Denis R. Williams |
| المصدر: | The Journal of Chemical Physics. 54:4838-4841 |
| بيانات النشر: | AIP Publishing, 1971. |
| سنة النشر: | 1971 |
| مصطلحات موضوعية: | Computational chemistry, Chemistry, Empirical formula, General Physics and Astronomy, Molecular orbital, Physical and Theoretical Chemistry, Basis set |
| الوصف: | Exchange interactions between C–H bonds as situated in aromatic crystalline hydrocarbons are calculated using molecular orbitals constructed using a Slater basis set. The results are compared to those calculated by other authors. It is concluded that the use of the empirical formula Bexp(− CR) with constants defined by Rae and Mason [Proc. Roy. Soc. (London) A304, 487 (1968)] is reasonable for exchange between C–H bonds. The interaction of a C–H bond with π systems is also concluded to be important. |
| تدمد: | 1089-7690 0021-9606 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_________::7f1f9c7c19e4c0b8979fa8c754b71dcbTest https://doi.org/10.1063/1.1674759Test |
| رقم الانضمام: | edsair.doi...........7f1f9c7c19e4c0b8979fa8c754b71dcb |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 10897690 00219606 |
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