Abstract:
Seven different density functional theory methods have been employed to predict the molecular structures and adiabatic electronic affinities of RS/RS
-(R=CH
3, C
2H
5, n-C
3H
7, n-C
4H
9, n-C
5H
11, i-C
3H
7, t-C
4H
9) radicals and their anions. The basis used is of double-
ζ plus polarization quality with additional s-and p-type diffuse functions, labeled as DZP+ +. The most reliable adiabatic electron affinities, obtained by B3LYP methods,are 1.838eV (CH
3S), 1.925eV(C
2H
5S), 1.939eV(n-C
3H
7S), 1.961eV(n-C
4H
9S), 1.969eV(n-C
5H
11S), 2.023eV(i-C
3H
7S), and 2.055eV(t-C
4H
9S), respectively. Compared with the experimental values, the average absolute error of the B3LYP method remained only 0.047eV.