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Calculation of the Energy of the Interelectron Interaction in Molecules in a Basis of Slater Functions

  • A. I. AhmadovEmail author
  • F. G. Pashaev
  • D. B. Bairamova
  • A. G. Gasanov
Article
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A calculation of the electron interaction energy for the CH molecule with an open electron shell is performed using a basis of Slater atomic orbitals. The molecular orbitals are represented in the form of a linear combination of the 1s, 2s, 2px, 2py, and 2pz atomic orbitals of the C atom and the 1s orbital of the H atom. As a result of solving the Hartree–Fock–Roothaan equation, numerical values of the coefficients in this linear combination have been found.

Keywords

multi-electron system molecular orbitals Slater atomic orbitals Hartree–Fock–Roothaan method 

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© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  • A. I. Ahmadov
    • 1
    Email author
  • F. G. Pashaev
    • 1
  • D. B. Bairamova
    • 1
  • A. G. Gasanov
    • 1
  1. 1.Baku State UniversityBakuAzerbaijan

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