ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
This contribution explores the sensitivity of computed quadratic hyperpolarizabilities to the choice of chromophore molecular geometry. The nonlinear optical response of 25 organic π-electron molecular chromophores is calculated for four different types of input geometries using the ZINDO-SOS formalism. The calculated nonlinear optical susceptibilites are found to be surprisingly sensitive to certain key alternations in molecular structure; this is understandable in terms of modifications in the conjugation strength through the π system. We also describe an efficient, a priori prescription for constructing chromophore input geometries that yield accurate quadratic hyper-polarizabilities within the ZINDO-SOS formalism. The first optical absorption maxima, the dipole moments, and the second-order nonlinear optical responses computed from these idealized geometries are essentially identical to those derived from MOPAC-optimized structures and correspond well with available experimental data.
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560430108
