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

Physical Chemistry Chemical Physics : PCCP
Yonaton N HeitJochen Autschbach

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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Citations

May 22, 2019·Chemical Communications : Chem Comm·Qingxian JinPengfei Duan
Sep 24, 2020·The Journal of Chemical Physics·R FaberS Coriani
Aug 20, 2020·Chemical Reviews·Xiaosong LiKenneth Lopata
Apr 23, 2021·Science Advances·M AtzoriG L J A Rikken
Sep 12, 2019·Journal of Chemical Theory and Computation·Ignacio Fdez GalvánRoland Lindh
May 20, 2020·Journal of Chemical Theory and Computation·Shichao Sun, Xiaosong Li
Nov 19, 2021·Journal of Chemical Theory and Computation·Rulin FengJochen Autschbach

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Methods Mentioned

BETA
circular dichroism

Software Mentioned

GN
ZORA
Molcas
SO
CI
RAS3
pDFT
OpenMolcas
Amsterdam Density Functional ( ADF )
TD

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