Extended basis set calculations of nonlinear susceptibilities of conjugated hydrocarbons

We reconsidered perturbation treatments of molecular eigenstates by expanding in terms of other molecular eigenstates. This constitutes an improvement over a previously reported treatment where we considered molecular orbitals which were expanded in terms of other molecular orbitals. In the present...

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Published in:The Journal of chemical physics 1978-12, Vol.69 (11), p.4814-4820
Main Authors: McIntyre, Eugene F., Hameka, Hendrik F.
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Language:English
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description We reconsidered perturbation treatments of molecular eigenstates by expanding in terms of other molecular eigenstates. This constitutes an improvement over a previously reported treatment where we considered molecular orbitals which were expanded in terms of other molecular orbitals. In the present paper, we take the ground state molecular wavefunction as a single determinant SCF function. Fourth order energy perturbations are then obtained as a sum of contributions from singly and doubly excited molecular configurations. We evaluated the various fourth-order energy perburbations and corresponding third-order electric susceptibilities for a group of about 30 aromatic hydrocarbons and for a group of linear conjugated hydrocarbons. Our results are roughly consistent with the limited experimental information that is available for these molecules.
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title Extended basis set calculations of nonlinear susceptibilities of conjugated hydrocarbons
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