960化工网
Assessment of asymptotically corrected model potentials for charge-transfer-like excitations in oligoacenes
Wei-Tao Peng
Physical Chemistry Chemical Physics Pub Date : 08/20/2014 00:00:00 , DOI:10.1039/C4CP02946A
Abstract

We examine the performance of the asymptotically corrected model potential scheme on the two lowest singlet excitation energies of acenes with different numbers of linearly fused benzene rings (up to 5), employing both the real-time time-dependent density functional theory and the frequency-domain formulation of linear-response time-dependent density functional theory. The results are compared with the experimental data and those calculated using long-range corrected hybrid functionals and others. The long-range corrected hybrid scheme is shown to outperform the asymptotically corrected model potential scheme for charge-transfer-like excitations.

Graphical abstract: Assessment of asymptotically corrected model potentials for charge-transfer-like excitations in oligoacenes
平台客服
平台客服
平台在线客服