Abstract
The first, second, and third gas-phase ionization potentials have been determined for the actinide series of elements using an ab initio composite scalar and fully relativistic approach, employing the coupled cluster with single, double, and perturbative triple excitations (CCSD(T)) and Dirac Hartree-Fock (DHF) methods, extrapolated to the complete basis set (CBS) limit. The impact of electron correlation and basis set choice within this framework are examined. Additionally, the first three ionization potentials were obtained using an ab initio heavy element correlation-consistent Composite Approach (here referred to as α-ccCA). This is the first utilization of a ccCA for actinide species.
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.
