Dissociation curves of diatomic molecules

A DC-DFT study

Eun Ji Sim, Min Cheol Kim, Kieron Burke

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (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 languageEnglish
Title of host publicationInternational Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015
EditorsZacharoula Kalogiratou, Theodore E. Simos, Theodore Monovasilis, Theodore E. Simos, Theodore E. Simos
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735413498
DOIs
Publication statusPublished - 2015 Dec 31
EventInternational Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015 - Athens, Greece
Duration: 2015 Mar 202015 Mar 23

Publication series

NameAIP Conference Proceedings
Volume1702
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

OtherInternational Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015
CountryGreece
CityAthens
Period15/3/2015/3/23

Fingerprint

diatomic molecules
dissociation
density functional theory
curves
molecular ions
charge distribution
fragments
molecules
ions

All Science Journal Classification (ASJC) codes

  • Ecology, Evolution, Behavior and Systematics
  • Ecology
  • Plant Science
  • Physics and Astronomy(all)
  • Nature and Landscape Conservation

Cite this

Sim, E. J., 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 [090036] (AIP Conference Proceedings; Vol. 1702). American Institute of Physics Inc.. https://doi.org/10.1063/1.4938844
Sim, Eun Ji ; 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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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.",
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Sim, EJ, 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, Eun Ji; 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 proceedingConference contribution

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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.

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Sim EJ, Kim MC, Burke K. Dissociation curves of diatomic molecules: A DC-DFT study. In Kalogiratou Z, Simos TE, Monovasilis T, Simos TE, Simos TE, editors, International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015. American Institute of Physics Inc. 2015. 090036. (AIP Conference Proceedings). https://doi.org/10.1063/1.4938844