Vibrational contributions to the molecular first and second hyperpolarizabilities of a push–pull polyene

Hyun-Soo Kim; Minhaeng Cho; Seung-Joon Jeon
August 1997
Journal of Chemical Physics;8/8/1997, Vol. 107 Issue 6, p1936
Academic Journal
The vibrational contributions to the first and second hyperpolarizabilities of a push–pull polyene are theoretically studied by using the valence-bond charge-transfer model. The formal relationships between the vibrational and electronic contributions to the hyperpolarizabilities are derived. It is found that there exist strong correlations between the vibrational contributions and bond length alternation of a push–pull polyene. By calculating these contributions numerically, it is proven that the vibrational contributions, estimated from the IR, Raman, and hyper-Raman measurements, to the hyperpolarizabilities can also provide a measure of the nonlinear optical property. © 1997 American Institute of Physics.


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