Intermolecular perturbation theory
| Autor: | Anthony J. Stone, G. J. B. Hurst, I.C. Hayes |
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| Rok vydání: | 1984 |
| Předmět: | |
| Zdroj: | Molecular Physics. 53:107-127 |
| ISSN: | 1362-3028 0026-8976 |
| Popis: | The new intermolecular perturbation theory described in the preceding papers is applied to some van der Waals molecules. HeBe is used as a test case, and the perturbation method converges well at interatomic distances down to about 4 a 0, giving results in excellent agreement with supermolecule calculations. ArHF and ArHCl have been studied using large basis sets, and the results agree well with experimental data. The ArHX configuration is favoured over the ArXH configuration mainly because of larger polarization and charge-transfer contributions. In NeH2 the equilibrium geometry is determined by a delicate balance between opposing effects; with a double-zeta-polarization basis the correct configuration is predicted. |
| Databáze: | OpenAIRE |
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