Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions

Literature Information

Publication Date 2019-02-15
DOI 10.1039/C8CP07849A
Impact Factor 3.676
Authors

Yonaton N. Heit, Dumitru-Claudiu Sergentu, Jochen Autschbach


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Abstract

First principles multiconfigurational restricted active space (RAS) self-consistent field (SCF) or configuration interaction (CI) approaches, augmented with a treatment of spin–orbit coupling by state interaction, were used to calculate the magnetic circular dichroism (MCD) , , and/or for closed- and open-shell transition metal complexes: PdCl42−, PdBr42−, AuCl4−, AuBr4−, MnO4−, CuCl42−, CuBr42−, and Fe(CN)63−. The were determined with a sum-over-states approach. It is shown that reasonably accurate MCD spectra can be obtained directly at a RAS level or at a RAS level augmented with corrections for the dynamic correlation. The sign and magnitude of the individual MCD terms can be unambiguously determined and assigned to particular electronic transitions.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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