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

Allen, S.; Morley, John; Pugh, D.; Docherty, Vincent J.

doi:10.1117/12.939632

Cited by 6 publications

(3 citation statements)

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“…40 The results of this study (Table VII) show that slight variations, in the geometry of the polyene bridge have a substantial effect on the resulting nonlinear optical response. For instance, the computed py,, drops by 15% on going from a fully delocalized structure 1.40 A-1.40 A-1.…”

Section: The Dependence Of Second-order Response On Bond Lengthmentioning

confidence: 70%

“…For instance, the computed py,, drops by 15% on going from a fully delocalized structure 1.40 A-1.40 A-1. 40 A to a very slight1,y localized geometry with polyene distances of 1.42 A-1.38 A-1.42 A. Clearly, the chosen coordinates of the bridging polyene carbon atoms have a much greater effect on the computed nonlinear optical response than does the distances of donor/acceptor to the bridging unit.…”

Section: The Dependence Of Second-order Response On Bond Lengthmentioning

confidence: 93%

“…For instance, crystal structure data suggest that a phenyl-N02 distance varies between 1. 40 In the first block, only the C-N02 distances are varied; in the second, the C-NHz lengths are altered; and in the third, the bridge carbon distances (a and b) are changed. The geometries that correspond to the BAI structure for this molecule are given in bold type, All Pvee values are in units of cm5 esu-' at ho = 0.65 eV.…”

Section: The Dependence Of Second-order Response On Bond Lengthmentioning

confidence: 99%

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Calculation of quadratic hyperpolarizabilities for organic π electron chromophores: Molecular geometry sensitivity of second‐order nonlinear optical response

Kanis

Marks

Ratner

1992

Int J of Quantum Chemistry

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This contribution explores the sensitivity of computed quadratic hyperpolarizabilities to the choice of chromophore molecular geometry. The nonlinear optical response of 25 organic r-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 alterations in molecular structure; this is understandable i n terms of modifications in the conjugation strength through the asystern. We also describe an efficient, a priori prescription for constructing chromophore input geometries that yield accurate quadratic hyperpolarkabilities 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. SOC. 100, 6595 (1978).(1 978).

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Section: The Dependence Of Second-order Response On Bond Lengthmentioning

confidence: 70%

Section: The Dependence Of Second-order Response On Bond Lengthmentioning

confidence: 93%

Section: The Dependence Of Second-order Response On Bond Lengthmentioning

confidence: 99%

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