A resonance theory consistent with Mulliken-population concept

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Abstract

An analysis of the molecular orbital wave function from the viewpoint of resonance theory is proposed. This is an extension of our previous method to treat the conjugated-electron system. It enables us to calculate the weights of resonance structures being consistent with the Mulliken population as well as bond order analysis. The method has been applied to LiH, H2O, butadiene, and the SN2 reaction.

Journal

Details

  • CRID
    1050282810711450624
  • NII Book ID
    AA11523800
  • ISSN
    00092614
  • HANDLE
    2433/158036
  • Text Lang
    en
  • Article Type
    journal article
  • Data Source
    • IRDB

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