화학공학소재연구정보센터
Chemical Physics Letters, Vol.546, 24-29, 2012
Dipole moment and polarizability of the low-lying excited states of uracil
Accurate TDDFT calculations of the dipole moment l and components of the dipole polarizability a for the ground and lowest excited states of uracil have been performed with a variety of functionals. It has been found that the functionals with corrected asymptotic behavior like LC-BLYP, omega B97XD, and CAM-B3LYP yield more consistent and reliable data than standard hybrid ones. The results of the TDDFT calculations agree well with more elaborate and expensive linear response CCSD calculations. Excess polarizability Delta alpha for the singlet states is larger than for the triplet states. (C) 2012 Elsevier B.V. All rights reserved.