DOI: 10.1063/1.474180. A density functional especially designed for hydrogen-only systems

A density functional especially designed for hydrogen-only systems

10.1063/1.474180

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

An hybrid functional which includes a larger amount of pure exchange has been specially designed for the description of hydrogen-only systems. Both the H abstraction by H2 and the H2n+1+ clusters have been investigated. Comparison with experimental values shows that the proposed functional gives dissociation energies and vibrational frequencies better than previous ab initio calculations. The results compare favorably with those obtained by a coupled clusters method [CCSD(T)], also performed in this work for sake of reference data.

Bibliography

Chermette, H., Razafinjanahary, H., & Carrion, L. (1997). A density functional especially designed for hydrogen-only systems. The Journal of Chemical Physics, 107(24), 10643â10651.

Authors 3

H. Chermette (first)
H. Razafinjanahary (additional)
L. Carrion (additional)

References 53 Referenced 49

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:25 a.m.)
Deposited	1 year, 7 months ago (Feb. 5, 2024, 11:52 a.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 2:58 a.m.)
Issued	27 years, 8 months ago (Dec. 22, 1997)
Published	27 years, 8 months ago (Dec. 22, 1997)
Published Print	27 years, 8 months ago (Dec. 22, 1997)

Funders 0

None

BibTeX

@article{Chermette_1997, title={A density functional especially designed for hydrogen-only systems}, volume={107}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.474180}, DOI={10.1063/1.474180}, number={24}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Chermette, H. and Razafinjanahary, H. and Carrion, L.}, year={1997}, month=dec, pages={10643–10651} }

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    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1997,
        12,
        22
      ]
    ]
  },
  "references-count": 53,
  "journal-issue": {
    "issue": "24",
    "published-print": {
      "date-parts": [
        [
          1997,
          12,
          22
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.474180",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1997,
        12,
        22
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1997,
        12,
        22
      ]
    ]
  }
}