Abstract

The ground state potential energy curve for the beryllium dimer is calculated using non-degenerate many-body perturbation theory and the multi-configuration self-consistent-field/configuration interaction method. Quasi-degeneracy in this system makes it useful in exploring the limitation of the applicability of the non-degenerate formulation of diagrammatic many-body perturbation theory. Both methods are applied within the algebraic approximation defined by a contracted gaussian basis set of triple zeta quality. It is shown that non-degenerate perturbation theory can lead to a potential energy curve which is in close agreement with the configuration interaction curve when taken to third order in the energy and [2/1] Padé approximants constructed.

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 call

Disclaimer: 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.