DOI: 10.1063/1.460032. All electron versus pseudopotentials in a b i n i t i o chemisorption cluster model calculations

All electron versus pseudopotentials in a b i n i t i o chemisorption cluster model calculations

10.1063/1.460032

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The interaction of atomic oxygen with a Cu5 cluster model simulating chemisorption on the fourfold site is studied at the ab initio SCF level. Three different levels of approximation were tested. In the first one all the electrons were explicitly included while in the other two only the 3d104s1 or the 4s1 electrons were explicitly included, the corresponding Cu cores were treated by means of a nonempirical pseudopotential. We have obtained Cu5O wave functions where only the Cu 4sp or the 4sp plus the 3d electrons are varried and deeper core electrons are frozen as well as wave functions where all the Cu electrons are varied. This allows us to separately examine the effect of the pseudopotentials on the Cu 4sp and Cu 3d contributions to the Cu–O bond. It is found that the pseudopotential errors for these individual contributions are about 0.25–0.50 eV. These uncertainties are sufficiently large so that they limit the use of pseudopotentials to providing qualitative rather than quantitative information about the bond. Finally, a proposal is made for the proper way to obtain the Cu–O binding energy with SCF wave functions for clusters.

Bibliography

Illas, F., & Bagus, P. S. (1991). All electron versus pseudopotentials in a bâi n i t i o chemisorption cluster model calculations. The Journal of Chemical Physics, 94(2), 1236â1240.

Authors 2

Francesc Illas (first)
Paul S. Bagus (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 7:29 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 7:38 p.m.)
Issued	34 years, 7 months ago (Jan. 15, 1991)
Published	34 years, 7 months ago (Jan. 15, 1991)
Published Print	34 years, 7 months ago (Jan. 15, 1991)

Funders 0

None

BibTeX

@article{Illas_1991, title={All electron versus pseudopotentials in a b i n i t i o chemisorption cluster model calculations}, volume={94}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.460032}, DOI={10.1063/1.460032}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Illas, Francesc and Bagus, Paul S.}, year={1991}, month=jan, pages={1236–1240} }

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  "abstract": "<jats:p>The interaction of atomic oxygen with a Cu5 cluster model simulating chemisorption on the fourfold site is studied at the ab\u2008initio SCF level. Three different levels of approximation were tested. In the first one all the electrons were explicitly included while in the other two only the 3d104s1 or the 4s1 electrons were explicitly included, the corresponding Cu cores were treated by means of a nonempirical pseudopotential. We have obtained Cu5O wave functions where only the Cu 4sp or the 4sp plus the 3d electrons are varried and deeper core electrons are frozen as well as wave functions where all the Cu electrons are varied. This allows us to separately examine the effect of the pseudopotentials on the Cu 4sp and Cu 3d contributions to the Cu\u2013O bond. It is found that the pseudopotential errors for these individual contributions are about 0.25\u20130.50 eV. These uncertainties are sufficiently large so that they limit the use of pseudopotentials to providing qualitative rather than quantitative information about the bond. Finally, a proposal is made for the proper way to obtain the Cu\u2013O binding energy with SCF wave functions for clusters.</jats:p>",
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    "published-print": {
      "date-parts": [
        [
          1991,
          1,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.460032",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1991,
        1,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1991,
        1,
        15
      ]
    ]
  }
}