期刊
PHYSICAL REVIEW A
卷 81, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.81.042501
关键词
-
资金
- Deutsche Forschungsgemeinschaft
- Ministerio de Ciencia e Innovacion, Spain
It is shown that orbitally degenerate states in highly symmetric systems are split by Jahn-Teller forces which are of relativistic origin (that is, they arise from the spin-orbit coupling operator). For the example of tetrahedral systems, the relativistic Jahn-Teller Hamiltonians of orbitally degenerate electronic states with spin 1/2 are derived. While both electrostatic and relativistic forces contribute to the Jahn-Teller activity of vibrational modes of E and T-2 symmetry in T-2(2) states of tetrahedral systems, the electrostatic and relativistic Jahn-Teller couplings are complementary for E-2 states: The E mode is Jahn-Teller active through electrostatic forces, while the T-2 mode is Jahn-Teller active through the relativistic forces. The relativistic Jahn-Teller parameters have been computed with ab initio relativistic electronic-structure methods. It is shown for the example of the tetrahedral cluster cations of the group V elements that the relativistic Jahn-Teller couplings can be of the same order of magnitude as the familiar electrostatic Jahn-Teller couplings for the heavier elements.
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