Theoretical studies on the absorption spectra of cis-[Ru(4,4′-COO-2,2′-bpy)2(X)2]4−, (X = NCS, Cl) and panchromatic trans-terpyridyl Ru complexes including strong spin

Theoretical studies on the absorption spectra of cis-[Ru(4,4′-COO-2,2′-bpy)2(X)2]4−, (X = NCS, Cl) and panchromatic trans-terpyridyl Ru complexes including strong spin–orbit coupling

Published:2015 Issue:18 Volume:17 Page:12317-12327
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Mishima Kenji¹²³⁴⁵,Kinoshita Takumi⁶³⁴⁵,Hayashi Michitoshi⁷⁸⁹¹⁰,Jono Ryota¹²³⁴⁵,Segawa Hiroshi⁶³⁴⁵,Yamashita Koichi¹²³⁴⁵,Lin Sheng Hsien¹¹¹²¹³¹⁰¹⁴

Affiliation:

1. Department of Chemical System Engineering

2. Graduate School of Engineering

3. The University of Tokyo

4. Tokyo

5. Japan

6. Research Center for Advanced Science and Technology

7. Center for Condensed Matter Sciences

8. National Taiwan University

9. Taipei 106

10. Taiwan

11. Department of Applied Chemistry

12. National Chiao Tung University

13. Hsinchu 30010

14. Institute of Atomic and Molecular Sciences

Abstract

TD-DFT formalism including spin–orbit coupling termed as first-order perturbation can reproduce the long-wavelength edge of the DX1 dye molecule.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP00984G

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