NDLI: Organic Materials for Multiphoton Absorption: Time-Dependent Density Functional Theory Calculations

Content Provider	IEEE Xplore Digital Library
Author	Day, P.N. Nguyen, K.A. Pachter, R.
Copyright Year	2007
Description	Author affiliation: US Air Force Res. Lab., Wright-Patterson AFB (Day, P.N.; Nguyen, K.A.; Pachter, R.)
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.
Starting Page	200
Ending Page	204
File Size	235353
Page Count	5
File Format	PDF
ISBN	9780769530885
DOI	10.1109/HPCMP-UGC.2007.58
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2007-06-18
Publisher Place	USA
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Solvents Optical microscopy Absorption Organic materials Laboratories Inorganic materials Material storage Density functional theory Optical materials Zinc
Content Type	Text
Resource Type	Article

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