Academic Journal
Towards efficient ab initio calculations of electron scattering by polyatomic molecules: I. Efficient numerical quadrature of the UGT term
| العنوان: | Towards efficient ab initio calculations of electron scattering by polyatomic molecules: I. Efficient numerical quadrature of the UGT term |
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| المؤلفون: | Čársky, P. (Petr) |
| سنة النشر: | 2010 |
| المجموعة: | The Czech Academy of Sciences: Publication Activity (ASEP) / Akademie věd ČR - Publikační činnost |
| مصطلحات موضوعية: | ab initio calculations, electron scattering, polyatomic molecules |
| الوصف: | The UGU term was used as a model of the UGT term, and its evaluation by numerical quadrature was examined systematically with a training set of eight molecules. Minimum numbers of points have been determined for radial Gauss-Legendre and angular Lebedev quadratures that preserve the accuracy needed for practical applications. These quadratures are recommended for efficient calculation of electron scattering by polyatomic molecules. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| تدمد: | 0953-4075 1361-6455 |
| Relation: | urn:pissn: 0953-4075; urn:eissn: 1361-6455; http://hdl.handle.net/11104/0188010 |
| DOI: | 10.1088/0953-4075/43/17/175203 |
| الاتاحة: | https://doi.org/10.1088/0953-4075/43/17/175203 http://hdl.handle.net/11104/0188010 |
| رقم الانضمام: | edsbas.37356CC7 |
| قاعدة البيانات: | BASE |
| تدمد: | 09534075 13616455 |
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| DOI: | 10.1088/0953-4075/43/17/175203 |