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The Reaction Path of HNO (1A″) Formation from H and NO

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Applied Quantum Chemistry

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Abstract

The potential energy curve of HNO (Ã 1A″) has been calculated in terms of a minimal basis set (STO 3G) by means of MCSCF (CAS SCF). The geometries were optimized along the reaction path, i.e. H + NO → HNO. There is a region in which the bond length ℓ(NO) and the bond angle θ(HN0) change suddenly.

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References

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  5. We thank Dr. Dupuis for providing IMS with the program. Thanks are given to Dr’s Y. Osamura (Keio Univ.), S. Yamamoto (IMS) and K. Ohta (IMS) for installing the program at the computer center of IMS, maintaining the program in good condition and giving us much advice in using the program.

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Author information

Authors and Affiliations

  1. Laboratory of Catalysis, RIKEN (The Institute of Physical and Chemical Research), Hirosawa 2-1, Wakoh, Saitama, 351-01, Japan

    O. Nomura

  2. The Laboratory of Information Science, Department of General Education, Tokyo Metropolitan University, Yakumo 1-1-1, Meguro-ku, Tokyo, 152, Japan

    S. Ikuta

  3. Tokyo Denki University, Nishikicho 2-2, Kanda, Chiyoda-ku, Tokyo, 101, Japan

    A. Igawa (Faculty of Engineering)

Authors
  1. O. Nomura
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  2. S. Ikuta
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  3. A. Igawa
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Editor information

Editors and Affiliations

  1. Department of Chemistry, Queen’s University, Kingston, Ontario, Canada

    Vedene H. Smith Jr.

  2. Department of Chemistry, University of California, Berkeley, California, USA

    Henry F. Schaefer III

  3. Institute for Molecular Science, Myodaiji, Okazaki, Japan

    Keiji Morokuma

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© 1986 D. Reidel Publishing Company, Dordrecht, Holland

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Nomura, O., Ikuta, S., Igawa, A. (1986). The Reaction Path of HNO (1A″) Formation from H and NO. In: Smith, V.H., Schaefer, H.F., Morokuma, K. (eds) Applied Quantum Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4746-7_16

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  • DOI: https://doi.org/10.1007/978-94-009-4746-7_16

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-8609-7

  • Online ISBN: 978-94-009-4746-7

  • eBook Packages: Springer Book Archive

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