DOI: 10.1063/1.450832. A Mo/ller–Plesset study of the electron affinities of the diatomic hydrides XH (X=Li, B, Be, C, N, O)

A Mo/ller–Plesset study of the electron affinities of the diatomic hydrides XH (X=Li, B, Be, C, N, O)

10.1063/1.450832

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Electron affinities for LiH, BeH, BH, CH, NH, and OH are computed at the MP2, MP3, and full MP4(SDTQ) order of perturbation theory employing the basis sets 6-31G(d,p), 6-311G(d,p), 6-311++G(d,p), and 6-311++G(3df,3pd), using geometries optimized at MP2/6-31G(d,p). At the MP4(SDTQ)/6-311++G(3df,3pd)//MP2/6-31G(d,p) level including zero-point corrections, electron affinities are predicted with a maximum deviation of 0.2 eV from experiment. At the same level of theory, dissociation energies of the anions are computed to an accuracy of 0.11 eV. The energy results reported here are in most cases in better agreement with experiments than previous theoretical results. Vibrational frequencies and atomic distances are determined at the MP2/6-31G(d,p) level indicating longer bonds and lower frequencies as a consequence of electron attachment to the neutral hydrides.

Bibliography

Frenking, G., & Koch, W. (1986). A Mo/llerâPlesset study of the electron affinities of the diatomic hydrides XH (X=Li, B, Be, C, N, O). The Journal of Chemical Physics, 84(6), 3224â3229.

Authors 2

Gernot Frenking (first)
Wolfram Koch (additional)

References 55 Referenced 45

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Dates

Type	When
Created	23 years ago (July 26, 2002, 9 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 11:35 p.m.)
Indexed	7 months, 3 weeks ago (Dec. 30, 2024, 1:07 p.m.)
Issued	39 years, 5 months ago (March 15, 1986)
Published	39 years, 5 months ago (March 15, 1986)
Published Print	39 years, 5 months ago (March 15, 1986)

Funders 0

None

BibTeX

@article{Frenking_1986, title={A Mo/ller–Plesset study of the electron affinities of the diatomic hydrides XH (X=Li, B, Be, C, N, O)}, volume={84}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.450832}, DOI={10.1063/1.450832}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Frenking, Gernot and Koch, Wolfram}, year={1986}, month=mar, pages={3224–3229} }

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    "date-time": "2024-02-10T04:35:39Z",
    "timestamp": 1707539739000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/84/6/3224/793886/A-Mo-ller-Plesset-study-of-the-electron-affinities"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1986,
        3,
        15
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  "journal-issue": {
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  "URL": "http://dx.doi.org/10.1063/1.450832",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
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}