Abstract
Global potential curves have been obtained for the ground state and low-lying states of the Sc dimer with state averaged complete active space self-consistent field and multireference configuration interaction calculations. The obtained curves are smooth over a wide range of internuclear distances. The calculated spectroscopic constants of the ground state agree well with experiment. The configurations arising from the 4 F + 4 F atomic limit become predominant in the bonding region for the second and third states.
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.
