Inclusion of exact exchange for self-interaction corrected H3 density functional potential energy surface

G. Csonka, Benny G. Johnson

Research output: Contribution to journalArticle

49 Citations (Scopus)

Abstract

The effect of the inclusion of the exact exchange into self-interaction corrected generalized gradient approximation density functional theory (GGA-DFT) for the simplest hydrogen abstraction reaction, H + H2 → H3 → H2 + H, is presented using a triple-zeta augmented 6-311++G(d,3pd) basis set. The introduction of the self-interaction correction has a considerably larger effect on molecular geometry and vibrational frequencies than the inclusion of the exact exchange. We investigate the influence of the self-interaction error on the shape of the potential energy surface around the transition state of the hydrogen abstraction reaction. The decomposition of the self-interaction error into correlation and exchange parts shows that the exchange self-interaction error is the main component of the energy barrier error. The best agreements with the experimental barrier height were achieved by self-interaction corrected B3LYP, B-LYP and B3PW functional with errors of 1.5, 2.9 and 3.0 kcal/mol, respectively.

Original languageEnglish
Pages (from-to)158-165
Number of pages8
JournalTheoretical Chemistry Accounts
Volume99
Issue number3
Publication statusPublished - May 1998

Fingerprint

Potential energy surfaces
Ion exchange
potential energy
inclusions
interactions
Hydrogen
Energy barriers
Vibrational spectra
Density functional theory
hydrogen
Decomposition
Geometry
density functional theory
decomposition
gradients
geometry
approximation

Keywords

  • B3LYP and B3PW functionals
  • Hydrogen abstraction reaction barrier
  • Self-interaction components
  • Self-interaction corrected molecular geometries
  • Self-interaction corrected total energies

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Inclusion of exact exchange for self-interaction corrected H3 density functional potential energy surface. / Csonka, G.; Johnson, Benny G.

In: Theoretical Chemistry Accounts, Vol. 99, No. 3, 05.1998, p. 158-165.

Research output: Contribution to journalArticle

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