Abstract
CAS-SCF and MRCI calculations are presented, in order to investigate the electronic states involved in the intramolecular charge-transfer process of a bistable spiro cation. The potential energy curves of the ground and the first three excited states have been calculated, and a double well potential has been obtained for the ground state. The effect of dynamical correlation was found to be crucial for a quantitative description of this system. Our results also indicate the usefulnes of a local-orbital description of bistable systems.
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Helal, W., Bories, B., Evangelisti, S., Leininger, T., Maynau, D. (2006). Ab-Initio Multi-reference Study of a Bistable Spiro Molecule. In: Gavrilova, M., et al. Computational Science and Its Applications - ICCSA 2006. ICCSA 2006. Lecture Notes in Computer Science, vol 3980. Springer, Berlin, Heidelberg. https://doi.org/10.1007/11751540_79
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DOI: https://doi.org/10.1007/11751540_79
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-34070-6
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