| Autor: |
Takahata Yuji, Chong Delano P. |
| Jazyk: |
angličtina |
| Rok vydání: |
1999 |
| Předmět: |
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| Zdroj: |
Journal of the Brazilian Chemical Society, Vol 10, Iss 5, Pp 354-358 (1999) |
| Druh dokumentu: |
article |
| ISSN: |
0103-5053 |
| Popis: |
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. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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