ELECTRON CORRELATION EFFECTS AND DIPOLAR/OCTUPOLAR CONTRIBUTION ON THE FIRST HYPERPOLARIZABILITY OF PUSH-PULL OLIGOMER SYSTEMS.
The hyper-Rayleigh scattering first hyperpolarizabilities β of a series of push-pull oligomer are studied using theoretical chemistry methods. Several DFT XC functionals have been used while reliable atomic basis sets have been selected for their evaluations. The behavior of hyper-Rayleigh scatterin...
| Publicado en: | Revista Cubana de Física Vol. 38; no. 2; pp. 94 - 103 |
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| Formato: | Artículo |
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Universidad de La Habana
dic2021
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=lth&AN=154622326&site=ehost-live header: @attributes: shortDbName: lth uiTerm: 154622326 longDbName: MedicLatina uiTag: AN controlInfo: bkinfo: jinfo: jid: 02539268 UEW jtl: Revista Cubana de Física issn: 02539268 maglogo: N pubinfo: dt: dic2021 vid: 38 iid: 2 pid: 21208 pub: Universidad de La Habana artinfo: ui: 154622326 ppf: 94 ppct: 9 formats: fmt: @attributes: type: P size: 6MB tig: atl: ELECTRON CORRELATION EFFECTS AND DIPOLAR/OCTUPOLAR CONTRIBUTION ON THE FIRST HYPERPOLARIZABILITY OF PUSH-PULL OLIGOMER SYSTEMS. aug: au: LABIDI, N. S. affil: Department of Matter Sciences, Institute of Sciences and Technology. University center of Tamanghasset 11000, Algeria su: Electron configuration Density functional theory Rayleigh scattering Oligomerization Chemometrics sug: subj: Electron configuration Density functional theory Rayleigh scattering Oligomerization Chemometrics ab: The hyper-Rayleigh scattering first hyperpolarizabilities β of a series of push-pull oligomer are studied using theoretical chemistry methods. Several DFT XC functionals have been used while reliable atomic basis sets have been selected for their evaluations. The behavior of hyper-Rayleigh scattering first hyperpolarizability is studied as a function the basis sets, of electron correlation, of solvent as well as the strength of the electron donor groups to address structure-property relationships. It has been observed that the electron correlation effects are huge, the Moller--Plesset results reproduces the values of the first hyperpolarizability obtained with the reference CCSD(T) level. Among density functional theory exchange-correlation functionals, B3LYP, M062X and CAM-B3LYP are reliable to the MP2 for characterizing the static and dynamic first hyperpolarizability. Finally, the EFISHG first hyperpolarizabilities values put on view different ordering and present more delicate variations as a function of the substituted oligomers. The depolarization ratios follow an opposite ordering as the anisotropy factors while they display an extensive separation dipolar-octupolar character. Las primeras hiperpolarizabilidades de dispersi ón hiper-Rayleigh β de una serie de olig ómeros push-pull se estudian utilizando m´etodos de química te órica.Se han utilizado varias funciones DFT XC, mientras que se han seleccionado conjuntos de bases at ómicas fiables para sus evaluaciones.La primera hiperpolarizabilidad β se estudia en funci ón de los conjuntos de bases, de correlaci ón de electrones, del disolvente, así como de la fuerza de los grupos donantes de electrones para abordar las relaciones estructura-propiedad. Se ha observado que los efectos de correlaci ón electr ónica son enormes, los resultados de Moller-Plesset reproducen los valores de la primera hiperpolarizabilidad obtenidos con el nivel de referencia CCSD (T). Entre las funciones de intercambio-correlaci ón de la teoría funcional de densidad, B3LYP, M062X y CAM-B3LYP son fiables para la primera hiperpolarizabilidad est ´ atica y din ámica. Finalmente, los primeros valores de hiperpolarizabilidades de EFISHG ponen a la vista diferentes ordenamientos y presentan variaciones más delicadas en funci ón de los olig ómeros sustituidos. Las relaciones de despolarizaci ón siguen un orden opuesto al de los factores de anisotropía, mientras que muestran un car´ acter de separaci ón dipolar-octupolar extenso. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y custom: Copyright of Revista Cubana de Física is the property of Universidad de La Habana and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. item: Revista Cubana de Física holder: Universidad de La Habana dt: @attributes: year: 2021 holdings: @attributes: islocal: N |
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