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

文献情報

出版日 2019-02-15

DOI 10.1039/C8CP07849A

インパクトファクター 3.676

著者

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

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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