Studies in the Paired Orbital Method III: The Structure of the Po Wavefunction

  • Ruben Pauncz


In the theoretical treatment of atoms and molecules the self-consistent field method is an excellent starting point. The wavefunction is given in the form of a single determinant in which n orbitals are doubly occupied. For the sake of simplicity we shall restict our treatment to the case where the number of electron is even (N=2n). The orbitals are determined from the minimization of the total energy of this wavefunction. In most cases the orbitals are given as linear combinations of given basic orbitals, let us denote the number of basic orbitals as M. The corresponding variational equations for the best coefficients have been derived by Roothaan , Hall2 . After solving the equations one obtains n orbitals which are doubly occupied and in addition M-n orbitals which do not have immediate physical significance. The latter are called virtual orbitals.


Spatial Part Occupied Orbital Basic Orbital Paired Orbital Single Determinant 
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Copyright information

© Plenum Press, New York 1988

Authors and Affiliations

  • Ruben Pauncz
    • 1
  1. 1.Department of ChemistryTechnion Israel Institute of TechnologyHaifaIsrael

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