Idioma:

Systematic Study of the Basis Set Superposition Error in Core–Electron Correlation Effects

Schwabe, Tobias

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (13), p.2879-2883 [Periódico revisado por pares]

Washington, DC: American Chemical Society

Texto completo disponível

Citações Citado por

Enviar para

Título:
Systematic Study of the Basis Set Superposition Error in Core–Electron Correlation Effects
Autor: Schwabe, Tobias
Assuntos: Atomic and molecular physics ; Binding energy ; Boranes - chemistry ; Computer Simulation ; Coordination Complexes - chemistry ; Correlation ; Correlation analysis ; Electron correlation calculations for atoms and molecules ; Electron-correlation calculations for polyatomic molecules ; Electronic structure of atoms, molecules and their ions: theory ; Electrons ; Error analysis ; Exact sciences and technology ; Freezing ; Frozen ; Lewis Acids - chemistry ; Physical chemistry ; Physics ; Silanes - chemistry ; Spectroscopy ; Thermodynamics
É parte de: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (13), p.2879-2883
Notas: ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
Descrição: In a recent paper, Xu et al. [J. Phys. Chem. A 2012, 116, 11668] emphasized the importance of core–electron correlation effects to describe the Si2H6BH3 complex and related systems properly. Unexpected large energy differences between a frozen core and all electron treatment were observed. In the present study, it will be shown that these energy differences are an artifact of an insufficient choice of basis set and can be attributed to an intramolecular basis set superposition error (BSSE). Although the general problem is known, systematic studies on the effect are scarce. Therefore, the BSSE in related systems is investigated. This study shows that the problem of BSSE for core–electron correlation is quite common if inadequate basis sets are applied and that it amounts to 2 kcal mol–1 on average in binding energies for the given test set (with a maximum of 5.8 kcal mol–1).
Editor: Washington, DC: American Chemical Society
Idioma: Inglês

Links

Voltar para lista de resultados

Anterior Resultado 5 Avançar Ir para próxima página

Realização: Logos de Redes Sociais:

Systematic Study of the Basis Set Superposition Error in Core–Electron Correlation Effects

Schwabe, Tobias

Washington, DC: American Chemical Society

Buscando em bases de dados remotas. Favor aguardar.