Ab initio atomic recombination reaction energetics on model heat shield surfaces
| العنوان: | Ab initio atomic recombination reaction energetics on model heat shield surfaces |
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| المؤلفون: | Ake, Robert, Senese, Fredrick |
| المصدر: | CASI |
| سنة النشر: | 1992 |
| المجموعة: | NASA Technical Reports Server (NTRS) |
| مصطلحات موضوعية: | FLUID MECHANICS AND HEAT TRANSFER |
| جغرافية الموضوع: | Unclassified, Unlimited, Publicly available |
| الوصف: | Ab initio quantum mechanical calculations on small hydration complexes involving the nitrate anion are reported. The self-consistent field method with accurate basis sets has been applied to compute completely optimized equilibrium geometries, vibrational frequencies, thermochemical parameters, and stable site labilities of complexes involving 1, 2, and 3 waters. The most stable geometries in the first hydration shell involve in-plane waters bridging pairs of nitrate oxygens with two equal and bent hydrogen bonds. A second extremely labile local minimum involves out-of-plane waters with a single hydrogen bond and lies about 2 kcal/mol higher. The potential in the region of the second minimum is extremely flat and qualitatively sensitive to changes in the basis set; it does not correspond to a true equilibrium structure. |
| نوع الوثيقة: | other/unknown material |
| وصف الملف: | application/pdf |
| اللغة: | unknown |
| ردمك: | 978-1-993000-34-5 1-993000-34-8 |
| العلاقة: | Document ID: 19930003489; Accession ID: 93N12677; http://hdl.handle.net/2060/19930003489Test |
| الإتاحة: | http://hdl.handle.net/2060/19930003489Test |
| حقوق: | No Copyright |
| رقم الانضمام: | edsbas.4E389808 |
| قاعدة البيانات: | BASE |
| ردمك: | 9781993000345 1993000348 |
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