Deciphering excited state properties utilizing algebraic diagrammatic construction schemes of decreasing order.

Abstract

Excited state properties are difficult to trace back to the common molecular orbital picture when the excited state wavefunction is a linear combination of two or more Slater determinants. Here, a theoretical methodology is introduced based on the algebraic diagrammatic construction scheme for the polarization propagator (ADC(n)) that allows to make this connection and to eventually derive structure-function relationships. The usefulness of this approach is demonstrated by an analysis of the transition dipole moments of the low-lying 1B3u and 2B3u states of anthracene and (1,4,5,8)-tetraazaanthracene.