Abstract

A program for the resolution of two-electron configurations defined on a multi-configuration |SLJMJ〉 basis is described. It is utilized for the resolution of the electronic structure of Pr3+ in PrCl3. General formulas for the calculation of the electrostatic, spin-orbit and crystal field interactions are given. Results involving 4f2 + 4f5d + 4f6p interaction are compared with calculations involving 4f2 + 4f5d or 4f2 + 4f6p only. All things being considered, the diagonalisation of the 4f2 + 4f6p matrix is the “cheapest” solution leading to an improved experimental/calculated energy level fit.

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.