Applications of Group Theory to Physical Chemistry

  • Shu Hotta


On the basis of studies of group theory, now in this last chapter we apply the knowledge to the molecular orbital (MO) calculations (or quantum chemical calculations). As tangible examples, we adopt aromatic hydrocarbons (ethylene, cyclopropenyl radical, benzene, and ally radical) and methane. The approach is based upon a method of linear combination of atomic orbitals (LCAO). To seek an appropriate LCAO MO, we make the most of a method based on a symmetry-adapted linear combination (SALC). To use projection operators is a powerful tool for this purpose. For the sake of correct understanding, it is desired to consider transformation of functions. To this end, we first show several examples.


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Copyright information

© Springer Nature Singapore Pte Ltd. 2020

Authors and Affiliations

  • Shu Hotta
    • 1
  1. 1.TakatsukiJapan

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