Application of the MC SCF method to the π → π*excitation energies of ethylene

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Abstract

The MC SCF method is employed to calculate the N → T and N → V π → π*vertical excitation energies of ethylene. To obtain accurate excitation energies it is found to be necessary to utilize an expanded valence space containing two π and two π*orbitals. Relatively small MC SCF calculations, allowing at most one-electron excitations from the sigma space, are found to yield excitation energies and spatial extents of the excited states in excellent agreement with the predictions of large multi-reference or iterative-natural-orbital CI calculations. These results show that within an MC SCF framework σ-σ correlation is unimportant for describing the π → π*processes. We also conclude that the neglect of the effects of unlinked cluster terms in some of the CI calculations may have introduced small, but important, errors in the excitation energies and predictions of the spatial extent of the V state. © 1984.

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Sunil, K. K., Jordan, K. D., & Shepard, R. (1984). Application of the MC SCF method to the π → π*excitation energies of ethylene. Chemical Physics, 88(1), 55–64. https://doi.org/10.1016/0301-0104(84)85103-4

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