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Molecular fragment approach to the study of pyrrole oligomers and polypyrrole

✍ Scribed by Renato Colle; Raffaele Montagnani; Oriano Salvetti


Book ID
105887210
Publisher
Springer
Year
1999
Tongue
English
Weight
108 KB
Volume
101
Category
Article
ISSN
1432-2234

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The effect of electron correlation on the static longitudinal second-order hyperpolarizability of polyyne, polyacetylene and polypyrrole oligomers is compared using second-order MΒ’ller-Plesset perturbation theory (MP2). In general, the MP2 hyperpolarizability is found to be significantly greater tha