Title | Density-functional calculations of molecular electron affinities |
Publication Type | Journal Article |
Year of Publication | 1999 |
Authors | Takahata, Y, Chong, DP |
Journal | Journal of the Brazilian Chemical Society |
Volume | 10 |
Pagination | 354-358 |
Date Published | Sep-Oct |
Type of Article | Article |
ISBN Number | 0103-5053 |
Keywords | APPROXIMATION, ATOMS, BASIS-SETS, density functional theory, ENERGY, EXCHANGE, GAS, molecular electron affinities, SF4, THERMOCHEMISTRY |
Abstract | 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. |
URL | <Go to ISI>://000084012100003 |