Abstract
The lowest excited states of the diimide molecule have been calculated by three different SCF-type methods, the performances of which are analyzed in regard to the prediction of geometries and energies.
The calculations have been performed with two basis sets (STO-3G and 4-31G) both supplemented with more diffuse functions on the N atoms.
Lowest energy pathways for thetrans-cis interconversion in the various states are presented for the three calculation methods and for the two basis sets.
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Cimiraglia, R., Riera, J.M. & Tomasi, J. A theoretical description of thetrans-cis conversion in the lowest excited states of diimide. Theoret. Chim. Acta 46, 223–235 (1977). https://doi.org/10.1007/BF00578231
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DOI: https://doi.org/10.1007/BF00578231