Abstract
Analytical relativistic Hartree-Fock equations for closed-shell polyatomic systems are derived by expanding each component of the molecular one-electron spinors separately into a scalar basis set. Within the context of the elimination method non-relativistic reference eigenvalue equations are obtained which for a complete basis reduce to the non-relativistic Hartree-Fock-Roothaan equations. Calculations using gaussian basis functions are performed for He and H 2.
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.
