Accurate incorporation of hyperfine coupling in diabatic potential models using the effective relativistic coupling by asymptotic representation approach.

• Tác giả: Wolfgang Eisfeld, Iordanis Tsakontsis, Maik Vossel, Nicole Weike
• Ngôn ngữ: eng
• Ký hiệu phân loại: 368.011 Rates
• Thông tin xuất bản: England : Physical chemistry chemical physics : PCCP , 2025
• Bộ sưu tập: NCBI
• ID: 661971

Tóm tắt

The accurate treatment of relativistic couplings like spin-orbit (SO) coupling into diabatic potential models is highly desirable. We have been developing the effective relativistic coupling by asymptotic representation (ERCAR) approach to this end. The central idea of ERCAR is the representation of the system using an asymptotic diabatic direct product basis of atom and fragment states. This allows to treat relativistic coupling operators like SO coupling analytically. This idea is extended here to the incorporation of hyperfine (HF) coupling into the diabatic potential model. Hyperfine coupling is due to the magnetic dipole-dipole and the Fermi contact interaction as well as the electric quadrupole interaction. The corresponding operators can be expressed in terms of the angular momentum operators for nuclear spin