Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.

Electron-correlation effects on the static longitudinal polarizability of polymeric chains

Autor: Jean-Marie André, Benoît Champagne, Marjan Vrac̆ko, David H. Mosley

Publikováno v: Physical Review A - Atomic, Molecular, and Optical Physics. 52(1):178-188

Ab initio calculations of the static longitudinal polarizability of molecular hydrogen model chains have been performed at different levels of approximation to investigate the effects of including electron correlation. Unlike uncoupled and coupled Ha

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f705dd153b0638bd29725a065e0b904
https://researchportal.unamur.be/en/publications/a55d29f2-e366-4904-b153-d6ff85f21a6e

Electron-correlation effects on the static longitudinal polarizability of polymeric chains. II. Bond-length-alternation effects

Autor: Marjan Vrac̆ko, David H. Mosley, Jean-Marie André, Benoît Champagne

Publikováno v: Physical review. A, Atomic, molecular, and optical physics. 52(2)

Ab initio calculations of the static longitudinal polarizability of different molecular hydrogen model chains have been carried out at different levels of approximation to investigate the effects of including electron correlation as well as the varia

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3c9ef36582a5b49e53d74e924937cbef
https://pubmed.ncbi.nlm.nih.gov/9912342

Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers

Autor: Evert Jan Baerends, J. G. Snijders, Benoît Champagne, Bernard Kirtman, E A Perpète, S. J. A. van Gisbergen, Kathleen A. Robins, C. Soubra-Ghaoui

Publikováno v: Champagne, B, Perpète, E A, van Gisbergen, S J A, Baerends, E J, Snijders, J G, Soubra-Ghaoui, C, Robins, K A & Kirtman, B 1998, ' Assessment of Conventional Density Functional Schemes for Computing the Polarizabilities and hyperpolarizabilities of Conjugated Oligomers: An Ab Initio Investigation of Polyacetylene Chains ', Journal of Chemical Physics, vol. 109, pp. 10489-10498 . https://doi.org/10.1063/1.477731
Journal of Chemical Physics, 109(23), 10489-10498. AMER INST PHYSICS
Journal of Chemical Physics, 109, 10489-10498. American Institute of Physics Publising LLC

DFT schemes based on conventional and less conventional exchange-correlation (XC) functionals have been employed to determine the polarizability and second hyperpolarizability of π-conjugated polyacetylene chains. These functionals fail in one or mo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3080b9526932304be1dc2d63378e2dff
https://research.rug.nl/en/publications/e70c5155-2807-44e4-85ee-1ad77bb3e934

Electron correlation effects on the static longitudinal second hyperpolarizability of polymeric chains. Mo\ller–Plesset perturbation theory investigation of hydrogen model chains.

Autor: Champagne, Benoıt, Mosley, David H.

Publikováno v: Journal of Chemical Physics; 9/1/1996, Vol. 105 Issue 9, p3592, 12p