Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach-Reference-Cited by-同舟云学术

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Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach

Published:2018-01-16 Issue:2 Volume:14 Page:638-648
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Orms Natalie¹^ORCID,Rehn Dirk R.²,Dreuw Andreas²^ORCID,Krylov Anna I.¹^ORCID

Affiliation:

1. Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, United States

2. Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University Heidelberg, Im Neuenheimer Feld 205A, 69120 Heidelberg, Germany

Funder

U.S. Department of Energy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b01012

Reference60 articles.

1. The Electronic Properties of Diradicals

2. Neutral and Charged Biradicals, Zwitterions, Funnels in S1, and Proton Translocation: Their Role in Photochemistry, Photophysics, and Vision

4. Effect of the diradical character on static polarizabilities and two-photon absorption cross sections: A closer look with spin-flip equation-of-motion coupled-cluster singles and doubles method

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