Theoretical study of geometrical and nonlinear optical properties of pyridinum N-phenolate betaine dyes.

@article{Niewodniczaski2007TheoreticalSO,
  title={Theoretical study of geometrical and nonlinear optical properties of pyridinum N-phenolate betaine dyes.},
  author={Wawrzyniec Niewodniczański and Wojciech Bartkowiak},
  journal={Journal of molecular modeling},
  year={2007},
  volume={13 6-7},
  pages={793-800}
}
This paper presents an ab initio quantum chemical investigation of the geometrical structures and the non-linear optical properties (NLO) of three structural isomers of pyridinium N-phenolate betaine dye. The ground state geometrical parameters and the first-order hyperpolarizabilities were calculated using the Hartree-Fock (HF) as well as the second-order perturbation Møller-Pleset (MP2) method with the 6-31G, 6-31G(d), 6-31G(d,p), 6-31+G(d), 6-31++G(d,p), 6-311+G(d), aug-cc-PVDZ and the… CONTINUE READING