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Title: Dissociation curves of diatomic molecules: A DC-DFT study

We investigate dissociation of diatomic molecules using standard density functional theory (DFT) and density-corrected density functional theory (DC-DFT) compared with CCSD(T) results as reference. The results show the difference between the HOMO values of dissociated atomic species often can be used as an indicator whether DFT would predict the correct dissociation limit. DFT predicts incorrect dissociation limits and charge distribution in molecules or molecular ions when the fragments have large HOMO differences, while DC-DFT and CCSD(T) do not. The criteria for large HOMO difference is about 2 ∼ 4 eV.
Authors:
;  [1] ;  [2]
  1. Department of Chemistry and Institute of Nano-Bio Molecular Assemblies, Yonsei University, Seoul 120-749 (Korea, Republic of)
  2. Department of Chemistry, University of California, Irvine, CA, 92697 (United States)
Publication Date:
OSTI Identifier:
22499152
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1702; Journal Issue: 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 74 ATOMIC AND MOLECULAR PHYSICS; CHARGE DISTRIBUTION; COMPARATIVE EVALUATIONS; DENSITY; DENSITY FUNCTIONAL METHOD; DIAGRAMS; DISSOCIATION; EV RANGE 01-10; MOLECULAR IONS; MOLECULES