Assessment of density functional methods for the calculation of ionization potentials of unsaturated molecules
| Autor: | Henry Chermette, S. Joanteguy, G. Pfister-Guillouzo |
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| Přispěvatelé: | IRCELYON, ProductionsScientifiques, Institut de recherches sur la catalyse (IRC), Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 1999 |
| Předmět: |
010304 chemical physics
Chemistry [CHIM.CATA] Chemical Sciences/Catalysis [CHIM.CATA]Chemical Sciences/Catalysis 010402 general chemistry 01 natural sciences Molecular physics 0104 chemical sciences Main group element Ionization Functional methods 0103 physical sciences Molecule Physical and Theoretical Chemistry Atomic physics |
| Zdroj: | Journal of Physical Chemistry A Journal of Physical Chemistry A, American Chemical Society, 1999, 103, pp.3505-3511 |
| ISSN: | 1089-5639 1520-5215 |
| Popis: | The suitability of density functional (DFT) methods for an accurate determination of ionization potentials is the object of a systematic analysis. The studied systems are unsaturated molecules containing 14 and 15 main group elements. The results, which have involved five different functionals, are compared to experimental results and to values estimated from calculations performed at the Moller−Plesset level up to second order. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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