Dissociation curves of diatomic molecules: A DC-DFT study

Journal Article · Thu Dec 31 00:00:00 EST 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4938844· OSTI ID:22499152

Sim, Eunji; Kim, Min-Cheol ^[1]; Burke, Kieron ^[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)

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.

• OSTI ID: 22499152
• Journal Information: AIP Conference Proceedings, Vol. 1702, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

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