Uncoupled Hartree-Fock calculations of the polarizability and hyperpolarizabilities of nitrophenols

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Bursi, R. and Lankhorst, M. and Feil, D. (1995) Uncoupled Hartree-Fock calculations of the polarizability and hyperpolarizabilities of nitrophenols. Journal of Computational Chemistry, 16 (5). pp. 545-562. ISSN 0192-8651

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Abstract:The polarizability and hyperpolarizabilities of nitrophenols as model compounds for studying nonlinear optics have been investigated at the Hartree-Fock level of approximation by means of the Dalgarno Uncoupled Hartree-Fock (DUHF) or Sum Over Orbitals (SOO) method. The additive character and the charge transfer effects in α,β,γ and have been analyzed in terms of the δ and π molecular orbital contributions, the contribution of the individual π molecular orbitals, and the contribution of the highest occupied and the lowest unoccupied
molecular orbitals. Within the SOO approach, the reliability of the Two-Level Model has been tested and the influence of the rotation of the nitro group and of the presence of the intramolecular hydrogen bonding in ortho-nitrophenol have been studied. The results show that the present method is a reliable and efficient tool for the prediction of trends in the molecular polarizability and hyperpolarizabilities of large molecules
Item Type:Article
Copyright:© 1995 Wiley InterScience
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Link to this item:http://purl.utwente.nl/publications/71193
Official URL:http://dx.doi.org/10.1002/jcc.540160504
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Metis ID: 129518