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Ab Initio Calculations on Porphyrins in the Condensed Phase

Published online by Cambridge University Press:  10 February 2011

P.N. Day ,
Z. Wang  and
R. Pachter
P.N. Day
Affiliation:
Air Force Research 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 Research 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 Research 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

Porphyrins are a promising class of materials for optical limiting applications, and in the condensed phase solvent effects have been shown to be significant. We report results with a method designed to simulate the effects of discrete solvent molecules, namely the effective fragment potential (EFP) approach which has been implemented for use in ab initio calculations. Further, a simulated annealing (SA) method has been implemented with the EFP solvation model in an attempt to solve the problem of multiple minima in clusters of molecules. The results with this method indicate some success on models of aqueous formamide and aqueous glutamic acid. Ab initio calculations can now be carried out on porphyrins, and the solvation methods are being updated for their use on these systems.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 488: Symposium J – Electrical, Optical & Magnetic Properties of Organic IV , 1997 , 853
Copyright
Copyright © Materials Research Society 1998

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