Density-functional calculations of molecular electron affinities
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 Greens 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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| Main Authors: | , |
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| Format: | Digital revista |
| Language: | English |
| Published: |
Sociedade Brasileira de Química
1999
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| Online Access: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50531999000500003 |
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