期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 42, 期 11, 页码 793-800出版社
WILEY
DOI: 10.1002/jcc.26499
关键词
ab initio calculations; computational photochemistry; electronic structure analysis; excited electronic states; optical spectra
资金
- Projekt DEAL
- Ruprecht Karls Universitaet Heidelberg
- Sonderforschungsbereich N-Heteropolyzyklen als Funktionsmaterialien [SFB 1249]
- Deutsche Forschungsgemeinschaft
- Heidelberg Graduate School of Mathematical and Computational Methods for the Sciences, University of Heidelberg [GSC 220]
The theoretical methodology based on ADC(n) allows for connecting excited state properties with molecular orbital picture and deriving structure-function relationships, as demonstrated in an analysis of transition dipole moments of low-lying states of anthracene and (1,4,5,8)-tetraazaanthracene.
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(3u) and 2B(3u) states of anthracene and (1,4,5,8)-tetraazaanthracene.
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