Applied Hartree-Fock: Atomic and diatomic energy computations

Student thesis: Master Thesis and HD Thesis

  • Anders Larsen
  • Rolf Sommer Poulsen
4. term (FYS10), Physics, Master (Master Programme)
The aim of this project was to calculate the electron and potential energy functions of diatomic molecules using the Hartree-Fock method. In this report the theory behind the Hartree-Fock method is derived, explained and the implementation through Hartree-Fock-Roothaan equations has been presented.
To demonstrate the Hartree-Fock method of central field problems it was used to calculate the electron energy of neutral atoms from Z=1 through Z=103, as well as for anions and cations of the 52 first elements with good accuracy.
Calculations on static atomic polarizabilities has been attempted. Results for the Hydrogen atom has been presented, but further research is needed for the rest of the atoms.
Applying a Cartesian Gaussian basis the energy functions and potential energy functions of the molecules H2, HeH, He2, LiH and Li2 were calculated. The calculations yielded ambiguous results and need further research.
Publication date2 Jun 2015
Number of pages68
ID: 213481557