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Updated: Nov 10, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Multi-reference ab initio calculations of Hg spectral data and analysis of magic and zero-magic wavelengths
Abstract:
We have identified magic wavelengths for 1S0 ↔ 3P1,2 (mJ = 0) transitions and zero-magic wavelengths for the 3P1,2 (mJ = 0) states of 200Hg atoms, analysed the robustness of the magic conditions with respect to wavelength and polarization imperfections. We show that the most experimentally feasible magic wavelength for the 1S0 ↔ 3P2 transition is 351.8 nm of π polarized light. Relevant transition wavelengths and transition strengths are calculated using the state-of-the-art Complete Active Space Self-Consistent-Field (CASSCF) method with a perturbative inclusion of spin-orbit coupling. The transition wavelengths are a posteriori corrected for the dynamical energy using the second-order perturbation theory.
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