A Cndovsb Program For The Calculation Of Second-Order Molecular Polarisabilities, And Its Application

S Allen; J O Morley; D Pugh; V J Docherty

doi:10.1117/12.939632

28 January 1987 A Cndovsb Program For The Calculation Of Second-Order Molecular Polarisabilities, And Its Application.

S Allen, J O Morley, D Pugh, V J Docherty

Proceedings Volume 0682, Molecular and Polymeric Optoelectronic Materials; (1987) https://doi.org/10.1117/12.939632
Event: 30th Annual Technical Symposium, 1986, San Diego, United States

Abstract

A semi-empirical CNDOVSB computer program has been developed to calculate the second-order nonlinear optical polarisabilities of molecules. The program has been parameterised by comparison of calculated and experimental values of molecular properties over a large wavelength range. The use of the program is described, both in the evaluation of the potential of specific compounds and also to study trends in series of related molecules. In particular, the effect of conjugation length on the nonlinear optical properties of polyphenyls and polyenes is described.

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S Allen, J O Morley, D Pugh, and V J Docherty "A Cndovsb Program For The Calculation Of Second-Order Molecular Polarisabilities, And Its Application.", Proc. SPIE 0682, Molecular and Polymeric Optoelectronic Materials, (28 January 1987); https://doi.org/10.1117/12.939632

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