Abstract
The Coulomb and exchange interaction energy between two helium atoms is calculated, increasing systematically the basis set, by a supermolecular method which excludes the superposition error by using non-orthogonal orbitals. At 5.6 bohr an energy limit of 9.69 K is found at the Hartree-Fock level; for correlated wavefunctions the corresponding value is 11.86 K using only s orbitals, 10.70 K including p orbitals and 10.58 K adding d orbitals.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.