Abstract

In this paper a simple approximate approach for the study of quasi-degenerate systems is presented in the frame of multireference perturbation theory. The formulation can be considered as an approximation of the quasi-degenerate perturbation theory (QDPT) with the simplification that only the state specific (diagonal) perturbation corrections to the energy have to be computed. The new approach is discussed and compared with previous QDPT formulations using the weakly avoided crossing model (for which new properties are here presented) and applied to the case of the neutral/ionic energy crossing in the LiF molecule.

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.