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High-Level Quantum Chemical Methods for the Study of Photochemical Processes

  • Conference paper
Computational Science and Its Applications – ICCSA 2005 (ICCSA 2005)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 3480))

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Abstract

Multireference configuration interaction calculations have been performed on the excited state energy surfaces of the methyleneimmonium cation using recently developed methods for the computation of analytic gradients and nonadiabatic coupling terms. Excited-state structures and minima on the crossing seam have been determined. It was found that the topology of the methyleneimmonium surfaces is qualitatively different from that of the isoelectronic ethylene. In the former case a conical intersection between the S1 and ground states is found for the twisting motion around the CN bond, whereas a more complicated motion including pyramidalization and hydrogen-transfer is needed in case of ethylene.

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© 2005 Springer-Verlag Berlin Heidelberg

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Lischka, H., Aquino, A.J.A., Barbatti, M., Solimannejad, M. (2005). High-Level Quantum Chemical Methods for the Study of Photochemical Processes. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2005. ICCSA 2005. Lecture Notes in Computer Science, vol 3480. Springer, Berlin, Heidelberg. https://doi.org/10.1007/11424758_104

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  • DOI: https://doi.org/10.1007/11424758_104

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-25860-5

  • Online ISBN: 978-3-540-32043-2

  • eBook Packages: Computer ScienceComputer Science (R0)

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