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Density-functional calculations of molecular electron affinities

TitleDensity-functional calculations of molecular electron affinities
Publication TypeJournal Article
Year of Publication1999
AuthorsTakahata, Y, Chong, DP
JournalJournal of the Brazilian Chemical Society
Date PublishedSep-Oct
Type of ArticleArticle
ISBN Number0103-5053
KeywordsAPPROXIMATION, ATOMS, BASIS-SETS, density functional theory, ENERGY, EXCHANGE, GAS, molecular electron affinities, SF4, THERMOCHEMISTRY

Electron affinities of twelve small molecules were calculated by density functional theory using two different functionals(B88-P86 and B3LYP) combined with three different basis sets 6-31++G**:; 6-311++G**; aug-cc-pVTZ. Outer valence Green’s function method is also employed for calculation of electron affinities of the molecules. The two most efficient approaches were found to be the combination of (1)B88-P86 with 6-31++G**;: basis set and (2)B3LYP with 6-31++G**:;: The two approaches were employed to calculate electron affinities of some medium size molecules.

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