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Title: Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature Dependence

Abstract

Magnetic circular dichroism of transition metal complexes and open-shell systems are challenging to simulate and analyze, mainly due to the interplay of spin–orbit couplings and finite-magnetic-field induced Zeeman effects with the complex selection rules dictated by the circularly polarized light. In this study, we introduce an ab initio relativistic two-component formalism based on the restricted magnetic-balanced Hamiltonian for simulating MCD spectra. Both homogeneous finite magnetic field and relativistic effects are included variationally in the ground state reference. Finite-field London orbitals are used to enforce the constrained gauge-origin independence in the calculation using localized atomic orbitals. Through benchmark studies of AuCl4–, Pt(CN)42–, and Mo(CN)83–, we discuss how relativistic effects are manifested in MCD for both closed-shell and open-shell molecular complexes and how the interplay between spin–orbit coupling and magnetic field modulates the MCD selection rules. Finally, an investigation on temperature-dependent MCD is carried out and compared to experiment.

Authors:
ORCiD logo [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Univ. of Washington, Seattle, WA (United States)
Publication Date:
Research Org.:
Univ. of Washington, Seattle, WA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF)
OSTI Identifier:
1801727
Grant/Contract Number:  
SC0006863; CHE-1856210; OAC-1663636
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 16; Journal Issue: 7; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; chemistry; physics; group theory; coupling reactions; magnetic properties; quantum mechanics; excited states

Citation Formats

Sun, Shichao, and Li, Xiaosong. Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature Dependence. United States: N. p., 2020. Web. doi:10.1021/acs.jctc.0c00287.
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Sun, Shichao, & Li, Xiaosong. Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature Dependence. United States. https://doi.org/10.1021/acs.jctc.0c00287
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Sun, Shichao, and Li, Xiaosong. Tue . "Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature Dependence". United States. https://doi.org/10.1021/acs.jctc.0c00287. https://www.osti.gov/servlets/purl/1801727.
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@article{osti_1801727,
title = {Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature Dependence},
author = {Sun, Shichao and Li, Xiaosong},
abstractNote = {Magnetic circular dichroism of transition metal complexes and open-shell systems are challenging to simulate and analyze, mainly due to the interplay of spin–orbit couplings and finite-magnetic-field induced Zeeman effects with the complex selection rules dictated by the circularly polarized light. In this study, we introduce an ab initio relativistic two-component formalism based on the restricted magnetic-balanced Hamiltonian for simulating MCD spectra. Both homogeneous finite magnetic field and relativistic effects are included variationally in the ground state reference. Finite-field London orbitals are used to enforce the constrained gauge-origin independence in the calculation using localized atomic orbitals. Through benchmark studies of AuCl4–, Pt(CN)42–, and Mo(CN)83–, we discuss how relativistic effects are manifested in MCD for both closed-shell and open-shell molecular complexes and how the interplay between spin–orbit coupling and magnetic field modulates the MCD selection rules. Finally, an investigation on temperature-dependent MCD is carried out and compared to experiment.},
doi = {10.1021/acs.jctc.0c00287},
journal = {Journal of Chemical Theory and Computation},
number = 7,
volume = 16,
place = {United States},
year = {Tue May 19 00:00:00 EDT 2020},
month = {Tue May 19 00:00:00 EDT 2020}
}
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