Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions-Reference-Cited by-同舟云学术

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

Published:2019 Issue:10 Volume:21 Page:5586-5597
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Heit Yonaton N.¹²³⁴,Sergentu Dumitru-Claudiu¹²³⁴^ORCID,Autschbach Jochen¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry

2. University at Buffalo, State University of New York

3. Buffalo

4. USA

Abstract

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 , , and/or for closed- and open-shell transition metal complexes.

Funder

Division of Chemistry

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP07849A

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