Coherent Mixing of Singlet and Triplet States in Acrolein and Ketene: A Computational Strategy for Simulating the Electron–Nuclear Dynamics of Intersystem Crossing-Reference-Cited by-同舟云学术

Coherent Mixing of Singlet and Triplet States in Acrolein and Ketene: A Computational Strategy for Simulating the Electron–Nuclear Dynamics of Intersystem Crossing

Published:2023-06-26 Issue:26 Volume:14 Page:6127-6134
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Danilov Don¹^ORCID,Jenkins Andrew J²^ORCID,Bearpark Michael J¹,Worth Graham A³^ORCID,Robb Michael A¹^ORCID

Affiliation:

1. Department of Chemistry, Imperial College London, Molecular Sciences Research Hub, 82 Wood Lane, W12 0BZ London, United Kingdom

2. Department of Chemistry, University of Washington, Seattle, Washington 98195, United States

3. Department of Chemistry, University College London, 20 Gordon St., WC1H 0AJ London, United Kingdom

Funder

Engineering and Physical Sciences Research Council

Gaussian

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.3c01187

Reference66 articles.

1. Attochemistry: Is Controlling Electrons the Future of Photochemistry?

2. The quantum chemistry of attosecond molecular science

3. CHAPTER 8. How Nuclear Motion Affects Coherent Electron Dynamics in Molecules

4. Spin-forbidden chemistry within the Breit-Pauli approximation

5. Spin-orbit coupling and intersystem crossing in molecules

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