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Modeling the Effects of Solvation on the Structure and Properties of Optical Limiting Materials Using Ab Initio Quantum Chemistry

Published online by Cambridge University Press:  03 September 2012

P. N. Day ,
Z. Wang  and
R. Pachter
P. N. Day
Affiliation:
Air Force Wright Laboratory, Materials Directorate, Wright-Patterson AFB, OH 45433, daypaul@biotech.ml.wpafb.af.mil, wangz@biotech.ml.wpafb.af.mil, pachterr@ml.wpafb.af.mil
Z. Wang
Affiliation:
Air Force Wright Laboratory, Materials Directorate, Wright-Patterson AFB, OH 45433, daypaul@biotech.ml.wpafb.af.mil, wangz@biotech.ml.wpafb.af.mil, pachterr@ml.wpafb.af.mil
R. Pachter
Affiliation:
Air Force Wright Laboratory, Materials Directorate, Wright-Patterson AFB, OH 45433, daypaul@biotech.ml.wpafb.af.mil, wangz@biotech.ml.wpafb.af.mil, pachterr@ml.wpafb.af.mil
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Abstract

he Effective Fragment Potential (EFP) model of solvation can now be extended beyond aqueous systems due to the development of transferable exchange repulsion potentials. EFPs for methanol and chloroform have been developed, and calculations with these new EFPs agree well with full ab initio calculations. Ab initio calculations have been carried out on zinc tetraphenyl-octobromyl-porphyrin both with and without the EFP solvation model. While the aqueous calculation, which had its geometry optimized, gave good results, the single-point calculations carried out with the two new solvent models indicate the need for geometry optimization.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 479: Symposium S – Materials for Optical Limiting II , 1997 , 307
Copyright
Copyright © Materials Research Society 1997

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