Dissociation curves of diatomic molecules: A DC-DFT study

Eunji Sim; Min Cheol Kim; Kieron Burke

doi:10.1063/1.4938844

Dissociation curves of diatomic molecules: A DC-DFT study

Eunji Sim, Min Cheol Kim, Kieron Burke

Department of Chemistry

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

2 Citations (Scopus)

Abstract

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.

Original language	English
Title of host publication	International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015
Editors	Zacharoula Kalogiratou, Theodore E. Simos, Theodore Monovasilis, Theodore E. Simos, Theodore E. Simos
Publisher	American Institute of Physics Inc.
ISBN (Electronic)	9780735413498
DOIs	https://doi.org/10.1063/1.4938844
Publication status	Published - 2015 Dec 31
Event	International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015 - Athens, Greece Duration: 2015 Mar 20 → 2015 Mar 23

Publication series

Name	AIP Conference Proceedings
Volume	1702
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Other

Other	International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015
Country/Territory	Greece
City	Athens
Period	15/3/20 → 15/3/23

Bibliographical note

Publisher Copyright:
© 2015 AIP Publishing LLC.

All Science Journal Classification (ASJC) codes

General Physics and Astronomy

Access to Document

10.1063/1.4938844

Cite this

Sim, E., Kim, M. C., & Burke, K. (2015). Dissociation curves of diatomic molecules: A DC-DFT study. In Z. Kalogiratou, T. E. Simos, T. Monovasilis, T. E. Simos, & T. E. Simos (Eds.), International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015 Article 090036 (AIP Conference Proceedings; Vol. 1702). American Institute of Physics Inc.. https://doi.org/10.1063/1.4938844

Sim, Eunji ; Kim, Min Cheol ; Burke, Kieron. / Dissociation curves of diatomic molecules : A DC-DFT study. International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015. editor / Zacharoula Kalogiratou ; Theodore E. Simos ; Theodore Monovasilis ; Theodore E. Simos ; Theodore E. Simos. American Institute of Physics Inc., 2015. (AIP Conference Proceedings).

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title = "Dissociation curves of diatomic molecules: A DC-DFT study",

abstract = "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.",

keywords = "Approximation, Atoms, Chemistry, Dissociation Curves, Exchange-Correlation Potentials, Hartree-Fock, Molucules, Self-Interaction Error",

author = "Eunji Sim and Kim, {Min Cheol} and Kieron Burke",

note = "Publisher Copyright: {\textcopyright} 2015 AIP Publishing LLC.; International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015 ; Conference date: 20-03-2015 Through 23-03-2015",

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doi = "10.1063/1.4938844",

language = "English",

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Sim, E, Kim, MC & Burke, K 2015, Dissociation curves of diatomic molecules: A DC-DFT study. in Z Kalogiratou, TE Simos, T Monovasilis, TE Simos & TE Simos (eds), International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015., 090036, AIP Conference Proceedings, vol. 1702, American Institute of Physics Inc., International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015, Athens, Greece, 15/3/20. https://doi.org/10.1063/1.4938844

Dissociation curves of diatomic molecules: A DC-DFT study. / Sim, Eunji; Kim, Min Cheol; Burke, Kieron.
International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015. ed. / Zacharoula Kalogiratou; Theodore E. Simos; Theodore Monovasilis; Theodore E. Simos; Theodore E. Simos. American Institute of Physics Inc., 2015. 090036 (AIP Conference Proceedings; Vol. 1702).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

TY - GEN

T1 - Dissociation curves of diatomic molecules

T2 - International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015

AU - Sim, Eunji

AU - Kim, Min Cheol

AU - Burke, Kieron

PY - 2015/12/31

Y1 - 2015/12/31

N2 - 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.

AB - 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.

KW - Approximation

KW - Atoms

KW - Chemistry

KW - Dissociation Curves

KW - Exchange-Correlation Potentials

KW - Hartree-Fock

KW - Molucules

KW - Self-Interaction Error

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DO - 10.1063/1.4938844

M3 - Conference contribution

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T3 - AIP Conference Proceedings

BT - International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015

A2 - Kalogiratou, Zacharoula

A2 - Simos, Theodore E.

A2 - Monovasilis, Theodore

A2 - Simos, Theodore E.

PB - American Institute of Physics Inc.

Y2 - 20 March 2015 through 23 March 2015

ER -

Dissociation curves of diatomic molecules: A DC-DFT study

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