Toward the Experimental Structure Determination of Larger Molecular Clusters: Application and Limitations of the Weak Interaction Model to the (C6H6)13B2u← A1g000Spectrum
| Autor: | David C. Easter |
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| Rok vydání: | 2004 |
| Předmět: |
Range (particle radiation)
Chemistry General Chemistry Weak interaction Condensed Matter Physics Biochemistry Potential energy Molecular physics Symmetry (physics) symbols.namesake Dipole Computational chemistry symbols Cluster (physics) Molecule General Materials Science Physics::Chemical Physics Debye |
| Zdroj: | Journal of Cluster Science. 15:33-45 |
| ISSN: | 1040-7278 |
| DOI: | 10.1023/b:jocl.0000021251.28939.35 |
| Popis: | The experimental B2u ← A1g00 0 spectrum of (C6H6)13 was analyzed within the weak-interaction model using minimum energy structures calculated from six different potential energy surfaces. The coexistence of two isomers—both of C3 symmetry and with nearly equal populations—is supported. Structures predicted by two of the six potential energy surfaces are strongly favored. The transition dipole of benzene moieties within the cluster has a magnitude of ∼0.23 Debye. Weak transition dipole–dipole interactions fall between −1.95 and +2.24 cm−1 and site shifts of ligand molecules range from −160.3 to −153.8 cm−1. Although the weak-interaction transition dipole–dipole model falls short of unambiguously determining isomeric structures of benzene-13, it establishes a solid foundation on which modeling can be based for determining structures of larger, high-symmetry, molecular clusters. |
| Databáze: | OpenAIRE |
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