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

R. Bursi, M. Lankhorst, D. Feil

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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
Original languageEnglish
Pages (from-to)545-562
Number of pages18
JournalJournal of computational chemistry
Volume16
Issue number5
DOIs
Publication statusPublished - 1995

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