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Theoretica chimica acta

, Volume 35, Issue 1, pp 89–92 | Cite as

Composite wave variational method for predicting molecular electronic structure

  • Salvatore Antoci
  • Gianfranco Nardelli
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Abstract

A composite wave variational method for calculating molecular orbitals has been developed and successfully applied to elementary molecules, say H 2 + , C2, LiH, and CH4. The good results, together with the flexibility and computational simplicity of the method, suggest that it will be a useful tool for investigating the electronic structure and related properties of complex, polyatomic molecules.

Key words

Composite wave method 

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Copyright information

© Springer-Verlag 1974

Authors and Affiliations

  • Salvatore Antoci
    • 1
    • 2
  • Gianfranco Nardelli
    • 3
    • 4
  1. 1.Istituto di FisicaUniversità di PaviaPaviaItaly
  2. 2.Gruppo Nazionale di Struttura della Materia del Consiglio Nazionale delle RicercheItaly
  3. 3.Politecnico di MilanoIstituto di FisicaMilanoItaly
  4. 4.Gruppo Nazionale di Struttura della Materia del Consiglio Nazionale delle RicercheItaly

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