Abstract
The results of valence-only self-consistent field calculations on Hg n+ (n = 0, 1, 2) and HgH n+ (n = 0, 1) using nonrelativistic and quasirelativistic energy-adjusted ab initio pseudopotentials for Hg are compared with corresponding all-electron values from nonrelativistic (Hartree-Fock) and relativistic (Dirac-Fock) atomic as well as from nonrelativistic (Hartree-Fock) and quasirelativistic (Hartree-Fock with no-pair Hamiltonian) molecular calculations. The accuracy of the energy-adjusted ab initio pseudopotential scheme, e.g., the reproduction of the major relativistic effects, is demonstrated both for the atom and the molecule. Correlation effects are included in the quasirelativistic pseudopotential studies by means of large-scale configuration interaction calculations. The quasirelativistic pseudopotential results obtained in the intermediate coupling scheme are in excellent agreement with available experimental data.
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.
