Excitation energies of the n → π* 3A″ an
✍
Robert R. Lucchese; Henry F. Schaefer III; Clifford E. Dykstra
📂
Article
📅
1977
🏛
Elsevier Science
🌐
English
⚖ 283 KB
The vertical and adiabatic excitation energies between the ground and lowest two triplet states of acrolein were studied using ab initio correlated wavefunctions. A double zeta basis set was used in the configuration interaction calculations and each configuration expansion included about 6000 deter