Population Analysis, Bond Orders, and Valences

  • István Mayer
Part of the Mathematical and Computational Chemistry book series (MACC)


When performing quantum chemical investigations, one usually concentrates on the values of the total energy and on different quantities related to the latter, like the geometrical parameters corresponding to an energy minimum, the vibrational frequencies that are determined by the shape of the potential energy surface around the energy minimum, etc. Often one wishes to get a better understanding of the system studied by utilizing not only the energetic data but also the information contained in the wave function. However, the wave function is usually defined by too big a set of numerical data to be directly used for that purpose, and one needs a sort of “data compression” to make any interpretation of the result possible.


Bond Order Boron Atom Basis Orbital Orbital Population Correlate Wave Function 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer Science+Business Media New York 2003

Authors and Affiliations

  • István Mayer
    • 1
  1. 1.Chemical Research CenterHungarian Academy of SciencesBudapestHungary

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