NLO response of polymethineimine and polymethineimine/polyacetylene conformers: Assessment of electron correlation effects

作者：Jacquemin D^*; Perpete EA; Andre JM

来源：International Journal of Quantum Chemistry, 2005, 105(6): 553-563.

DOI：10.1002/qua.20649

• first hyperpolarizability
• MP2
• electron correlation
• NLO
• polymethineimine

We have studied, at the second-order Moller-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.

• 出版日期2005-12-20