Bibliographic Details
| Title: |
Density-functional calculations of molecular electron affinities |
| Authors: |
Takahata, Yuji, Chong, Delano P. |
| Source: |
Journal of the Brazilian Chemical Society. October 1999 10(5) |
| Publisher Information: |
Sociedade Brasileira de Química, 1999. |
| Publication Year: |
1999 |
| Subject Terms: |
molecular electron affinities, density functional theory |
| More Details: |
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. |
| Document Type: |
article |
| File Description: |
text/html |
| Language: |
English |
| ISSN: |
0103-5053 |
| DOI: |
10.1590/S0103-50531999000500003 |
| Access URL: |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50531999000500003 |
| Rights: |
info:eu-repo/semantics/openAccess |
| Accession Number: |
edssci.S0103.50531999000500003 |
| Database: |
SciELO |
