Abstract
AbstractWe have studied, at the second‐order Møller–Plesset level of approximation with the 6‐31G(d) atomic basis set, the electron correlation effects on the first hyperpolarizability of increasingly long polymethineimine oligomers and alternating polymethineimine/polyacetylene copolymers showing different conformations. Both the direct (i.e., electronic) and indirect (i.e., geometric) electron correlation contributions are large and should consequently be accounted for, even for qualitative purposes. The electron correlation effects are both conformation and chain length dependent. Long alternating polymethineimine/polyacetylene copolymers present a very large first hyperpolarizabilities, especially in the all‐trans conformation. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
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