The Unified Hamiltonian Formalism of Spin–Orbit Jahn–Teller and Pseudo-Jahn–Teller Problems in All Axial Symmetries

• DOI: 10.1021/acs.jctc.3c00782
• Publication Date: 2023-10-17T15:52:56Z
• Authors: Ekadashi Pradhan; Tao Zeng
• Keywords: Hamiltonian (control theory); Jahn–Teller effect; Spin–orbit interaction; Formalism (music); Degeneracy (biology); Vibronic coupling

Spatial degeneracy of electronic states closely connects spin–orbit coupling and vibronic coupling, which together determine properties materials, especially heavy element compounds. Accurate description those materials entails accurate mathematical formulas for Hamiltonians. For the first time ever, we in this work derive Hamiltonian formalism to describe all Jahn–Teller pseudo-Jahn–Teller problems axial symmetries. The conventional one-electron approximation was foundation previous studies field, is not involved present work. Actually, applicable time-reversal symmetric hermitian that has a Rank-1 dependence on spin operator, without any restriction type number term symbols vibrational modes.