Organic Materials for Multiphoton Absorption: Time-Dependent Density Functional Theory Calculations
Abstract
In our interest to accurately predict the photophysical properties of organic molecules that exhibit multiphoton absorption optical processes, we applied density functional theory (DFT)/time-dependent DFT (TDDFT) for the calculation of structures, and one-photon absorption (OPA), two-photon absorption (TPA) spectra, for series of relevant compounds. In our recent work TDDFT was validated regarding the exchange-correlation functional to be used for molecules that exhibit excited state charge-transfer characteristics, the application of quadratic response for TPA properties, and the inclusion of solvent effects, as applied, for example, to 4,4 `-dimethyl-amino-nitrostilbene and a donor-acceptor (DA) fluorene-based system. In this work we discuss the prediction of TPA cross-section enhancements for large porphyrin dimers.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 01, 2007
- Accession Number
- ADP023741
Entities
People
- K. A. Nguyen
- P. N. Day
- R. Pachter
Organizations
- Air Force Research Laboratory