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SAC-CI Calculations of the Excited and Ionized States of Conjugated Molecules

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Aspects of Many-Body Effects in Molecules and Extended Systems

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 50))

Abstract

Using SAC (symmetry adapted cluster) and SAC-CI theories, accurate ab initio calculations have been performed on the excited and ionized states of several conjugated molecules such as ethylene, butadiene, benzene, pyridine, and naphthalene. On the basis of these studies, we try to solve the famous serious problem in the theory of excited states: the difficulty in the reliable description of the so called V-type excited states of conjugated molecules. Systematic assignments are also given to other valence and Rydberg excited states and ionized states.

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Author information

Authors and Affiliations

  1. Division of Molecular Engineering, Graduate School of Engineering, Kyoto University, Kyoto 606, Japan

    H. Nakatsuji, O. Kitao & M. Komori

Authors
  1. H. Nakatsuji
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  2. O. Kitao
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  3. M. Komori
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Editors and Affiliations

  1. Department of Physical Chemistry, Indian Association for the Cultivation of Science, Calcutta, 700-032, India

    D. Mukherjee

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© 1989 Springer-Verlag Berlin Heidelberg

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Nakatsuji, H., Kitao, O., Komori, M. (1989). SAC-CI Calculations of the Excited and Ionized States of Conjugated Molecules. In: Mukherjee, D. (eds) Aspects of Many-Body Effects in Molecules and Extended Systems. Lecture Notes in Chemistry, vol 50. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-61330-2_5

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  • DOI: https://doi.org/10.1007/978-3-642-61330-2_5

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-50765-9

  • Online ISBN: 978-3-642-61330-2

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