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Quantum Chemical Methods for the Design of Molecular Non-Linear Optical Materials

Published online by Cambridge University Press:  15 February 2011

Stephen Till  and
Jennifer Till
Stephen Till
Affiliation:
Defense Research Agency, Malvern, Worcs. WR14 3PS, UK
Jennifer Till
Affiliation:
Defense Research Agency, Malvern, Worcs. WR14 3PS, UK
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Abstract

The quantum chemical design of new molecular materials for non-linear applications requires a fundamental understanding of electronic structure and properties. Targeted synthesis of candidates greatly reduces the costs and timescales of an empirical search and this is aided by prior calculation of excited state energies, energy relaxation and transfer rates, molecule-environment interactions and excited state chemistry.

Essentially, the problems encountered in the routine application of standard quantum chemical methods are caused by the large size of the molecules of interest. This necessitates either the design of ultra-fast computers or numerical methods which facilitate the application of ‘exact’ techniques or the development of less resource intensive approximate methods with proven accuracy.

We shall outline the theories used in the calculation of optical properties and review their computational implementation. Calculations on annellated tetraazaporphyrazines will be presented in illustration.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 374: Symposia ZB – Materials for Optical Limiting , 1994 , 3
Copyright
Copyright © Materials Research Society 1995

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