Singlet−Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory-Reference-Cited by-同舟云学术

Singlet−Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory

Published:2010-12-09 Issue:1 Volume:115 Page:76-83
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Ess Daniel H.¹,Johnson Erin R.¹,Hu Xiangqian¹,Yang Weitao¹

Affiliation:

1. Department of Chemistry and Biochemistry, Brigham Young University, Provo, Utah 84602, United States, School of Natural Sciences, University of California—Merced, 5200 North Lake Road, Merced, California 95343, United States, and Department of Chemistry, Duke University, Durham, North Carolina 27708, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp109280y

Reference148 articles.

1. Singlet-Triplet Energy Separations in Some Hydrocarbon Diradicals

2. The Importance of Including Dynamic Electron Correlation in ab Initio Calculations

3. dLim, M. H.; Worthington, S. E.; Dulles, F. J.; Cramer, C. J.Chemical Applications of Density-Functional Theory; ACS Symposium Series;American Chemical Society:Washington, DC, 1996, Chapter 27, pp402−422, Vol. 629.

4. Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism

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