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:
Components of the crystal quadratic susceptibility tensor χ(2) for second-harmonic generation are calculated for the title compound, 4-(N, N-dimethylamino)-2-acetamido-nitrobenzene. Input data are the crystal structure and refractive indices and CNDO hyperpolarizabilities; two different sets of refractive indices give similar results. The calculations yield effective polarizabilities as well as both rigorous and anisotropic Lorentz local electric fields. Susceptibility components are close to 10 pm V-1, rather smaller than those deduced experimentally and showing a weaker dependence on direction; Kleinman symmetry is mostly observed within 10%. Screened dipoledipole interactions using CNDO dipole moments amount to -80 kJ mol-1, implying permanent fields of 2 GV m-1.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560430114
