✦ LIBER ✦

Ab initio finite oligomer method for nonlinear optical properties of conjugated polymers. Effect of electron correlation on the static longitudinal hyperpolarizability of polyacetylene

✍ Scribed by Teressa Tangredi Toto; Joseph L. Toto; Celso P. de Melo; Muhammad Hasan; Bernard Kirtman

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 472 KB
Volume: 244
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00907-l

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✦ Synopsis

We continue our development of the finite oligomer method for computing nonlinear optical properties of conjugated polymers. Using polyacetylene as an example it is shown how the effect of electron correlation on the static longitudinal hyperpolarizability can be accurately determined from calculations on small oligomers.