Basis Set Convergence on Static Electric Dipole Polarizability Calculations of Alkali-Metal Clusters
نویسندگان
چکیده
Uma sequência hierárquica de conjuntos de bases de contração segmentada para todos os elétrons de qualidades dupla, tripla e quádrupla zeta de valência mais funções de polarização aumentadas com funções difusas para os átomos de H a Ar foi desenvolvida. Um estudo sistemático dos conjuntos de bases necessários para obter valores confiáveis e precisos de polarizabilidades de dipolo estáticas de aglomerados de lítio e sódio (n = 2, 4, 6 e 8) em suas geometrias de equilíbrio é reportado. Três métodos foram examinados: Hartree-Fock (HF), teoria de perturbação de Mfller-Plesset de segunda ordem (MP2) e teoria do funcional da densidade (DFT). Por cálculos diretos ou por ajuste de valores calculados diretamente através de um esquema de extrapolação, os limites dos conjuntos de bases completos HF, MP2 e DFT foram estimados. Dados teóricos e experimentais relatados previamente na literatura são comparados.
منابع مشابه
2 3 Ju n 19 99 Relativistic many - body calculations of energy levels , hyperfine constants , electric - dipole matrix elements and static polarizabilities for alkali - metal atoms
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