High orders corrections to the Van der Waals-London forces. II. Interaction of two molecules with isotropic polarizabilities
| Autor: | J. P. Malrieu |
|---|---|
| Rok vydání: | 1971 |
| Předmět: |
Chemistry
Isotropy Intermolecular force Van der Waals surface Van der Waals strain Configuration interaction Condensed Matter Physics Atomic and Molecular Physics and Optics Theorem of corresponding states symbols.namesake Quantum mechanics Physics::Atomic and Molecular Clusters symbols Van der Waals radius Physics::Atomic Physics Physical and Theoretical Chemistry van der Waals force |
| Zdroj: | International Journal of Quantum Chemistry. 5:455-467 |
| ISSN: | 1097-461X 0020-7608 |
| DOI: | 10.1002/qua.560050408 |
| Popis: | The infinite summation of intermolecular ring diagrams is extended to any pair of interacting molecules with isotropic polarizabilities. The calculation no longer requires the use of a minimal basis set. The polarizabilities α,α′ may be factorized at all orders, and an expression is derived, which gives modified Van der Waals energies. For heavy atoms the series converges if αα′/R6 is smaller than 1, R being the interatomic distance. This inequality is easily satisfied for the Van der Waals distances, and in practice the correction due to the high orders of the perturbation expansion remains weak. The role of the EPV diagrams and the connection with a configuration interaction treatment are discussed. |
| Databáze: | OpenAIRE |
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