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International Conference on Computational Science and Its Applications

ICCSA 2005: Computational Science and Its Applications – ICCSA 2005 pp 1004–1011Cite as

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

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

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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Author information

Authors and Affiliations

  1. Institute for Theoretical Chemistry, University of Vienna, Währingerstrasse 17, A-1090, Vienna, Austria

    Hans Lischka, Adélia J. A. Aquino & Mario Barbatti

  2. Quantum Chemistry Group, Department of Chemistry, Arak University, 38156-879, Arak, Iran

    Mohammad Solimannejad

Authors
  1. Hans Lischka
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  2. Adélia J. A. Aquino
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  3. Mario Barbatti
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  4. Mohammad Solimannejad
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Editor information

Editors and Affiliations

  1. Department of Mathematics and Computer Science, University of Perugia, via Vanvitelli, 1, I-06123, Perugia, Italy

    Osvaldo Gervasi

  2. Department of Computer Science, University of Calgary, 2500 University Drive N.W, T2N 1N4, Calgary, AB, Canada

    Marina L. Gavrilova

  3. William Norris Professor, Head of the Computer Science and Engineering Department, University of Minnesota, USA

    Vipin Kumar

  4. Department of Chemistry, University of Perugia, Via Elce di Sotto, 8, P.O. Box, I-06123, Perugia, Italy

    Antonio Laganà

  5. Institute of High Performance Computing, IHCP, 1 Science Park Road, 01-01 The Capricorn, Singapore Science Park II, 117528, Singapore

    Heow Pueh Lee

  6. School of Computing, Soongsil University, Seoul, Korea

    Youngsong Mun

  7. Clayton School of IT, Monash University, 3800, Clayton, Australia

    David Taniar

  8. OptimaNumerics Ltd, P.O. Box, Belfast, United Kingdom

    Chih Jeng Kenneth Tan

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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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