Modeling Magneto‐Photoabsorption Using Time‐Dependent Complex Generalized Hartree‐Fock

Stetina, Torin F.; Sun, Shichao; Williams‐Young, David B.; Li, Xiaosong

doi:10.1002/cptc.201900161

Title: Modeling Magneto‐Photoabsorption Using Time‐Dependent Complex Generalized Hartree‐Fock

Journal Article · 31 July 2019 · ChemPhotoChem

DOI: https://doi.org/10.1002/cptc.201900161 · OSTI ID:1545903

Stetina, Torin F. ^[1]; Sun, Shichao ^[1]; Williams‐Young, David B. ^[1];

^[1]

Department of Chemistry University of Washington Seattle WA, 98195

Abstract Magneto‐optical spectroscopy provides a glimpse into the hidden electronic structure of molecules and materials that normally cannot be resolved with regular optical absorption spectroscopy. The magneto‐optical signal is difficult to simulate computationally due to the necessity of modeling perturbations from both uniform magnetic and oscillating electric fields. In this work, we introduce a time‐dependent complex generalized Hartree‐Fock framework for calculating electronic magneto‐optical spectra of atomic and molecular systems. Complex‐valued gauge including atomic orbitals are used in a non‐perturbative treatment of the uniform magnetic field. The magneto‐photoabsorption spectra of atomic alkalis and aromatic systems are investigated with a focus on understanding how spectroscopic signals change in the presence of a uniform magnetic field.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0006863

OSTI ID:: 1545903

Journal Information:: ChemPhotoChem, Journal Name: ChemPhotoChem Journal Issue: 9 Vol. 3; ISSN 2367-0932

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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