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Cited by 890

The DOI matches its Crossref record; 75 of the 75 references it cites were found in a registry or an index.

Spin–orbit coupling and intersystem crossing in molecules

Marian, Christel M.·2012·WIREs Computational Molecular Science
DOI 10.1002/wcms.83
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Abstract

Many light‐induced molecular processes involve a change in spin state and are formally forbidden in non‐relativistic quantum theory. To make them happen, spin–orbit coupling (SOC) has to be invoked. Intersystem crossing (ISC), the nonradiative transition between two electronic states of different multiplicity, plays a key role in photochemistry and photophysics with a broad range of applications including molecular photonics, biological photosensors, photodynamic therapy, and materials science. Quantum chemistry has become a valuable tool for gaining detailed insight into the mechanisms of ISC. After a short introduction highlighting the importance of ISC and a brief description of the relativistic origins of SOC, this article focusses on approximate SOC operators for practical use in molecular applications and reviews state‐of‐the‐art theoretical methods for evaluating ISC rates. Finally, a few sample applications are discussed that underline the necessity of studying the mechanisms of ISC processes beyond qualitative rules such as the El‐Sayed rules and the energy gap law. © 2011 John Wiley & Sons, Ltd. This article is categorized under: Structure and Mechanism > Molecular Structures

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Metadata

Authors
Marian, C. M.
Venue
WIREs Computational Molecular Science
Publisher
Wiley
Published
2011-07-22
Volume
2
Issue
2
Pages
187-203
ISSN
  • 1759-0876 (ISSN-L)
  • 1759-0884
DOI
10.1002/wcms.83
OpenAlex
W2095747999
Cited by
890
References
75
FWCI
9.21
Type
journal article
Language
en
Open access
closed

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