Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 61-82 |
| Number of pages | 22 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 43 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - 1992 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry
Cite this
Calculation of quadratic hyperpolarizabilities for organic π electron chromophores : Molecular geometry sensitivity of second‐order nonlinear optical response. / Kanis, David R.; Marks, Tobin J; Ratner, Mark A.
In: International Journal of Quantum Chemistry, Vol. 43, No. 1, 1992, p. 61-82.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Calculation of quadratic hyperpolarizabilities for organic π electron chromophores
T2 - Molecular geometry sensitivity of second‐order nonlinear optical response
AU - Kanis, David R.
AU - Marks, Tobin J
AU - Ratner, Mark A
PY - 1992
Y1 - 1992
N2 - 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.
AB - 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.
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U2 - 10.1002/qua.560430108
DO - 10.1002/qua.560430108
M3 - Article
VL - 43
SP - 61
EP - 82
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 0020-7608
IS - 1
ER -