Ab initio calculations, including the electron correlation effects via the Ž . Møller᎐Plesset partitioning, of the static longitudinal polarizability ␣ , first and second L Ž . hyperpolarizabilities  and ␥ of small push-pull molecules have been carried out L L U Ž with the 6-31G and 6-31G basis se
Static and dynamic second hyperpolarizabilities of substituted push-pull polyenes
✍ Scribed by Yoichi Matsuzaki; Kazuyoshi Tanaka; Tokio Yamabe
- Book ID
- 103033844
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 683 KB
- Volume
- 230
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Second hyperpolarizabilities ( y) of multiply substituted push-pull polyenes are estimated employing model systems described by the Pariser-Parr-Pople (PPP) Hamiltonian. For several push-pull polyenes, relative contributions from three types ofvirtual transition processes to static y values are examined in terms of transition properties associated with crucial excited states. In the case ofcentrosymmetrically substituted system, the excitation energies of certain one-and two-photon states can be controlled to realize the doubly resonant enhancement of u( --o; w, w, -w) by modifying the push-pull strength.
📜 SIMILAR VOLUMES
Experimental data on the nonlinear optical molecular hyperpolarizabilities of push-pull polyenes (measured with the vibrational method recently proposed) are presented and discussed. The analysis of the results and the interpretation of the spectral features allow us to establish structure-property