Charge Analysis of Simple Alkanes

  • Sándor Fliszár

Abstract

The success of a quantum mechanical description of a molecule is usually evaluated by its ability to reproduce correctly some observable quantity, such as spectroscopic information, rotational barriers, conformations, etc. However, different quantum mechanical approaches, though each one may be successful in its own right, are known to generate charge distributions which vary depending upon the method. This is disturbing if one tends to consider molecular wave functions and charge densities as part of the description of the molecular reality.

Keywords

Methane Benzene Toluene Hydrocarbon Propane 

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Copyright information

© Springer-Verlag New York Inc. 1983

Authors and Affiliations

  • Sándor Fliszár
    • 1
  1. 1.Département de chimie, Faculté des arts et des sciencesUniversité de MontréalMontréalCanada

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