Abstract
A Hartree–Fock single-determinant wavefunction is calculated numerically for the normal state Σg+1 of the hydrogen molecule. The one-electron molecular orbitals in this determinant are expanded up to fourth-order terms as a product of a series of spherical harmonics and radial wavefunctions about the molecular midpoint of the molecule. The potential field due to the nuclei is expanded in spherical harmonics up to eighth-order terms and the complete Hartree–Fock equations are set up and solved numerically for the three radial functions occurring in one-electron molecular orbitals. The numerical technique used to solve the three coupled second-order differential–integral equations differs from that usually used in atomic calculations. The total numerical energy is −1.13236 a.u. The more accurate Kolos and Roothaan analytic total energy result is −1.13364 a.u.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: 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.
