How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?-Reference-Cited by-同舟云学术

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How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?

Published:2023-02-14 Issue:7 Volume:127 Page:1750-1759
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Shukla Priyanka B.¹,Mishra Prakash²^ORCID,Baruah Tunna²³,Zope Rajendra R.²³,Jackson Koblar A.⁴^ORCID,Johnson J. Karl¹^ORCID

Affiliation:

1. Department of Chemical & Petroleum Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States

2. Computational Science Program, University of Texas at El Paso, El Paso, Texas 79968, United States

3. Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, United States

4. Physics Department and Science of Advanced Materials Program, Central Michigan University, Mount Pleasant, Michigan 48859, United States

Funder

U.S. Department of Energy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c07894

Reference40 articles.

1. Density functional theory and the band gap problem

2. Density-Functional Theory of the Energy Gap

3. Improving “difficult” reaction barriers with self-interaction corrected density functional theory

4. The impact of the self-interaction error on the density functional theory description of dissociating radical cations: Ionic and covalent dissociation limits

5. Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals

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