Aromaticity and conjugation effects on the nonlinear optical properties of multidimensional molecules

Beatriz H. Cardelino; Craig E. Moore

doi:10.1117/12.256171

1 November 1996 Aromaticity and conjugation effects on the nonlinear optical properties of multidimensional molecules

Beatriz H. Cardelino, Craig E. Moore

Proceedings Volume 2852, Nonlinear Optical Properties of Organic Materials IX; (1996) https://doi.org/10.1117/12.256171
Event: SPIE's 1996 International Symposium on Optical Science, Engineering, and Instrumentation, 1996, Denver, CO, United States

Abstract

This investigation explores the effect that aromatic subgroups have on the nonlinear optical properties of highly conjugated multi-dimensional molecules. In particular, carbon-cage fullerenes, porphyrins and phthalocyanines have been studied The optimized geometries were determined from all-electron ab-initio calculations. The nonlinear properties were obtained using the finite field approximation. Data of polarization versus static electric field was obtained from valence-electron semi-empirical calculations using the AMI Hamiltonian. The static electric fields were created using a variety of conditions. Polynomial fits were performed with 14 to 400 data points. The nonlinear properties were extracted from expansions of order four to sixteen. These last three conditions allowed estimation and minimization of the uncertainty in the results. Aromaticity was evaluated by analyzing the molecular geometry.

Citation Download Citation

Beatriz H. Cardelino and Craig E. Moore "Aromaticity and conjugation effects on the nonlinear optical properties of multidimensional molecules", Proc. SPIE 2852, Nonlinear Optical Properties of Organic Materials IX, (1 November 1996); https://doi.org/10.1117/12.256171

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available