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

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

J Comput Chem

Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Heidelberg, Germany.

Published: April 2021

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 1B and 2B states of anthracene and (1,4,5,8)-tetraazaanthracene.

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Source
http://dx.doi.org/10.1002/jcc.26499DOI Listing

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