화학공학소재연구정보센터
Chemical Physics Letters, Vol.409, No.4-6, 235-239, 2005
Time-dependent density functional theory for polycyclic aromatic hydrocarbon anions: What is the best approach
The electronic spectra of a variety of large polycyclic aromatic hydrocarbon (PAH) anions are required to assess their importance in the interstellar medium. Using the 6-31G** basis set with a set of diffuse p pi functions on the carbon atoms removes all of the unwanted sigma* solutions found using the 6-31++G** basis set. The unwanted pi* solutions can be removed in the normal way, however, for the PAH anions, it appears that using only the 6-31G** basis set offers a cost effective way of determining the spectra of astrophysical interest. A comparison of the computed and experimental results supports this suggestion. Published by Elsevier B.V.