Towards benchmark second-order correlation energies for large atoms: Zn2+ revisited
| Autor: | P. Malinowski, Jesús R. Flores, K. Jankowski, R. Słupski |
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| Rok vydání: | 2004 |
| Předmět: |
Imagination
Similarity (geometry) Electronic correlation Chemistry media_common.quotation_subject Atoms in molecules General Physics and Astronomy Molecular physics Finite element method Ion Yield (chemistry) Physics::Atomic and Molecular Clusters Physical and Theoretical Chemistry Perturbation theory Atomic physics media_common |
| Zdroj: | The Journal of chemical physics. 121(24) |
| ISSN: | 0021-9606 |
| Popis: | To provide very accurate reference results for the second-order Moller-Plesset (MP2) energy and its various components for Zn(2+), which plays for 3d-electron systems a similar role as Ne for smaller atoms and molecules, we have performed extensive calculation by two completely different implementations of the MP2 method: the finite element method (FEM) and the variation-perturbation (VP) method. The FEM and VP calculations yield partial wave contributions up to l(max)=45 and 12, respectively. Detailed comparison of all FEM and VP energy components for l(max)=12 has disclosed an extraordinary similarity, which justifies using the present results as benchmarks. The present correlation energies are compared with other works. The dependability of an earlier version of FEM, already applied to very large closed-shell atoms, is confirmed. It has been found that for larger atoms the accuracy of the analytical Hartree-Fock results has an impact on the accuracy of the MP2 energies greater than for smaller atoms. Fields of applications of the present results in studies of various electron correlation effects in 3d-electron atoms and molecules are indicated. |
| Databáze: | OpenAIRE |
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