One- and two-center energy components in the atoms in molecules theory
The energy decomposition scheme proposed in a recent paper has been realized by performing numerical integrations. The sample calculations carried out for some simple molecules show excellent agreement with the chemical picture of molecules, indicating that such an energy decomposition analysis can...
| Autores: | , , |
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| Tipo de documento: | artigo |
| Data de publicação: | 2001 |
| País: | España |
| Recursos: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositório: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:10256/3283 |
| Acesso em linha: | http://hdl.handle.net/10256/3283 |
| Access Level: | Acceso aberto |
| Palavra-chave: | Àtoms Molècules Orbitals moleculars Teoria molecular Atoms Molecules Molecular orbitals Molecular Theory |
| Resumo: | The energy decomposition scheme proposed in a recent paper has been realized by performing numerical integrations. The sample calculations carried out for some simple molecules show excellent agreement with the chemical picture of molecules, indicating that such an energy decomposition analysis can be useful from the point of view of connecting quantum mechanics with the genuine chemical concepts |
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