Density-functional calculations of molecular electron affinities
نویسندگان
چکیده
منابع مشابه
Density-Functional Calculations of Molecular Electron Affinities
Afinidades eletrônicas de doze moléculas pequenas foram calculadas pela teoria de funcional de densidade empregando dois funcionais diferentes(B88-P86 e B3LYP) combinados com três conjuntos de bases diferentes(6-31++G**, 6-311++G** e aug-cc-pVTZ). O método de função de Green para camada na valência exterior também foi empregado para os cálculos de afinidades eletrônicas das moléculas. Duas melh...
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A benchmark ab initio and density functional (DFT) study has been carried out on the electron affinities of the firstand secondrow atoms. The ab initio study involves basis sets of spdfgh and spdfghi quality, extrapolations to the 1-particle basis set limit, and a combination of the CCSD(T), CCSDT, and full CI electron correlation methods. Scalar relativistic and spin-orbit coupling effects wer...
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ژورنال
عنوان ژورنال: Journal of the Brazilian Chemical Society
سال: 1999
ISSN: 0103-5053
DOI: 10.1590/s0103-50531999000500003