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Issue title: Computational aspects of electric polarizability calculations: Atoms, Molecules and clusters, Part I
Article type: Research Article
Authors: de A. Machado, A.E.; * | de Barros Neto, B. | de S. da Gama, A.A.
Affiliations: Departamento de Química Fundamental, Universidade Federal de Pernambuco, Recife, 50670-901, Pernambuco, Brazil
Correspondence: [*] Corresponding author. Tel.: +55 81 21268443; Fax: +55 81 21268442; E-mail: aeam@ufpe.br.
Abstract: Elevated magnitudes of the first and second static hyperpolarizabilities (AM1/TDHF), respectively, of organic molecules having electron-donation (D) and electron-accepting (A) groups can be obtained through of selection of molecular systems with appropriate structural and electronic parameters. The Homo-Lumo energy gap, the total number of π-electrons of the molecule, the Homo energy, and the ground state dipole moment were the parameters considered in this work. The designed D-A organic molecules investigated have polyenic/mesoionic bridge, which afford large β and γ hyperpolarizabilities, associated for different strength of donor-acceptor pairs. Large data sets of these parameters for the molecules, obtained from quantum chemistry semiempirical calculations with AM1 hamiltonian, were submitted to a principal components analysis (PCA). In addition, a model was proposed based in a principal components regression (PCR), having in mind the prevision and selection of organic molecules with potential applications in nonlinear optics.
Keywords: β and γ hyperpolarizabilities, AM1/TDHF methodology, nonlinear organic molecules, semiempirical method, principal components analysis, partial least squares regression (PLS), chemometric techniques
DOI: 10.3233/JCM-2004-4304
Journal: Journal of Computational Methods in Sciences and Engineering, vol. 4, no. 3, pp. 267-275, 2004
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