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| HAL : hal-00140043, version 1 |
| arXiv : 0706.2061 |
| Fiche détaillée |  Récupérer au format |
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| Chemical Physics Letters 435 (2007) 152-156 |
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| Extension of the composite CBS-QB3 method to singlet diradical calculations. |
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| Baptiste Sirjean 1René Fournet 1 |
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| (2007) |
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| The composite CBS-QB3 method is widely used to obtain accurate energies of molecules and radicals although its use in the case of singlet diradicals gives rise to some difficulties. The problem is related to the parameterized correction this method introduces to account for spin-contamination. We report a new term specifically designed to describe singlet diradicals separated by at least one CH2 unit. As a test case, we have computed the formation enthalpy of a series of diradicals that includes hydrocarbons as well as systems involving heteroatoms (nitrogen, oxygen). The resulting CBS-QB3 energies are very close to experiment. |
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| 1 : | Département de Chimie Physique des Réactions (DCPR) |
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CNRS : UMR7630 – Institut National Polytechnique de Lorraine (INPL) |
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| 2 : | Structure et Réactivité des Systèmes Moléculaires Complexes (SRSMC) |
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CNRS : UMR7565 – Université Henri Poincaré - Nancy I |
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| Domaine | : | Physique/Physique/Chimie-Physique Chimie/Chimie théorique et/ou physique |
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| Gaussian – CBS-QB3 – diradicals – cycloalcanes |
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| Liste des fichiers attachés à ce document : | |||||
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| hal-00140043, version 1 | |
| http://hal.archives-ouvertes.fr/hal-00140043 | |
| oai:hal.archives-ouvertes.fr:hal-00140043 | |
| Contributeur : Malik Boulefrakh | |
| Soumis le : Jeudi 14 Juin 2007, 10:31:28 | |
| Dernière modification le : Jeudi 14 Juin 2007, 11:01:00 | |
