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Ab Initio nonlinear optical properties of polyacetylene from finite oligomer calculations

✍ Scribed by K.A. Robins; S-J. Kim; J.L. Toto; M. Hasan; T.T. Toto; C.P. de Melo; B. Kirtman

Book ID
116136389
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
434 KB
Volume
71
Category
Article
ISSN
0379-6779

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## Ž . Ab initio calculations at the Hartree᎐Fock HF and the second-order Møller᎐Plesset Ž . MP2 levels are performed for finite polyenes C H to estimate the structure and 2 n 2 nq2 Ž . dimerization energy E of polyacetylene. The effect of electron correlation on the dim structure of finite polyen