DOI: 10.1063/1.1731263. Second-Order Perturbation Calculation of the Hindered Rotator Model for Adsorbed Hydrogen

Second-Order Perturbation Calculation of the Hindered Rotator Model for Adsorbed Hydrogen

10.1063/1.1731263

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A refinement of the previously reported models for adsorbed hydrogen is presented, based on the assumption that each hydrogen atom interacts with the adsorbent by a van der Waals force of the Lennard-Jones type. The calculation is accomplished by using the previous model based on a parabolic potential well interaction, for which exact wave functions are obtained, as the zeroth-order approximation and then carrying out a second-order perturbation calculation to obtain accurate results for the Lennard-Jones type interaction. The results lead to the conclusion that agreement with data on ortho-para hydrogen separation coefficients can be obtained only by assuming a magnitude for the rotational barrier which is inconsistent with data on adsorption energies. To eliminate this discrepancy a perturbing term involving a hindrance to rotation in the plane parallel to the surface is introduced and a second-order perturbation analysis shows that such a term can lead to agreement with both separation coefficient and adsorption energy data.

Bibliography

Evett, A. A. (1960). Second-Order Perturbation Calculation of the Hindered Rotator Model for Adsorbed Hydrogen. The Journal of Chemical Physics, 33(3), 789â794.

Authors 1

Arthur A. Evett (first)

References 15 Referenced 15

10.1021/j150511a014 / J. Phys. Chem. (1954)
10.1063/1.1744470 / J. Chem. Phys. (1958)
10.1021/ja01543a009 / J. Am. Chem. Soc. (1958)
10.1063/1.1730419 / J. Chem. Phys. (1959)
10.1063/1.1700950 / J. Chem. Phys. (1960)
{'key': '2024020819345471900_r5'}
10.1063/1.1746831 / J. Chem. Phys. (1948)
{'key': '2024020819345471900_r7'}
10.1063/1.1746831 / J. Chem. Phys. (1948)
10.1063/1.1730612 / J. Chem. Phys. (1959)
{'key': '2024020819345471900_r9'}
{'key': '2024020819345471900_r10', 'first-page': '628', 'volume': '118A', 'year': '1928', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1928)
{'key': '2024020819345471900_r11'}
{'key': '2024020819345471900_r12'}
10.1021/ja01543a010 / J. Am. Chem. Soc. (1958)

Dates

Type	When
Created	20 years, 7 months ago (Jan. 5, 2005, 9:43 p.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 2:45 p.m.)
Indexed	1 year, 6 months ago (Feb. 22, 2024, 6:25 a.m.)
Issued	65 years ago (Sept. 1, 1960)
Published	65 years ago (Sept. 1, 1960)
Published Print	65 years ago (Sept. 1, 1960)

Funders 0

None

BibTeX

@article{Evett_1960, title={Second-Order Perturbation Calculation of the Hindered Rotator Model for Adsorbed Hydrogen}, volume={33}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1731263}, DOI={10.1063/1.1731263}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Evett, Arthur A.}, year={1960}, month=sep, pages={789–794} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        2,
        22
      ]
    ],
    "date-time": "2024-02-22T11:25:00Z",
    "timestamp": 1708601100193
  },
  "reference-count": 15,
  "publisher": "AIP Publishing",
  "issue": "3",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1960,
        9,
        1
      ]
    ]
  },
  "abstract": "<jats:p>A refinement of the previously reported models for adsorbed hydrogen is presented, based on the assumption that each hydrogen atom interacts with the adsorbent by a van der Waals force of the Lennard-Jones type. The calculation is accomplished by using the previous model based on a parabolic potential well interaction, for which exact wave functions are obtained, as the zeroth-order approximation and then carrying out a second-order perturbation calculation to obtain accurate results for the Lennard-Jones type interaction. The results lead to the conclusion that agreement with data on ortho-para hydrogen separation coefficients can be obtained only by assuming a magnitude for the rotational barrier which is inconsistent with data on adsorption energies. To eliminate this discrepancy a perturbing term involving a hindrance to rotation in the plane parallel to the surface is introduced and a second-order perturbation analysis shows that such a term can lead to agreement with both separation coefficient and adsorption energy data.</jats:p>",
  "DOI": "10.1063/1.1731263",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2005,
        1,
        6
      ]
    ],
    "date-time": "2005-01-06T02:43:33Z",
    "timestamp": 1104979413000
  },
  "page": "789-794",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 15,
  "title": "Second-Order Perturbation Calculation of the Hindered Rotator Model for Adsorbed Hydrogen",
  "prefix": "10.1063",
  "volume": "33",
  "author": [
    {
      "given": "Arthur A.",
      "family": "Evett",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Physics, University of Arizona, Tucson, Arizona"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020819345471900_r1",
      "doi-asserted-by": "crossref",
      "first-page": "58",
      "DOI": "10.1021/j150511a014",
      "volume": "58",
      "year": "1954",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020819345471900_r1a",
      "doi-asserted-by": "crossref",
      "first-page": "97",
      "DOI": "10.1063/1.1744470",
      "volume": "29",
      "year": "1958",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020819345471900_r2",
      "doi-asserted-by": "crossref",
      "first-page": "2377",
      "DOI": "10.1021/ja01543a009",
      "volume": "80",
      "year": "1958",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024020819345471900_r3",
      "doi-asserted-by": "crossref",
      "first-page": "565",
      "DOI": "10.1063/1.1730419",
      "volume": "31",
      "year": "1959",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020819345471900_r4",
      "doi-asserted-by": "crossref",
      "first-page": "72",
      "DOI": "10.1063/1.1700950",
      "volume": "32",
      "year": "1960",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020819345471900_r5"
    },
    {
      "key": "2024020819345471900_r6",
      "doi-asserted-by": "crossref",
      "first-page": "181",
      "DOI": "10.1063/1.1746831",
      "volume": "16",
      "year": "1948",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020819345471900_r7"
    },
    {
      "key": "2024020819345471900_r8",
      "doi-asserted-by": "crossref",
      "first-page": "181",
      "DOI": "10.1063/1.1746831",
      "volume": "16",
      "year": "1948",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020819345471900_r8a",
      "doi-asserted-by": "crossref",
      "first-page": "1419",
      "DOI": "10.1063/1.1730612",
      "volume": "31",
      "year": "1959",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020819345471900_r9"
    },
    {
      "key": "2024020819345471900_r10",
      "first-page": "628",
      "volume": "118A",
      "year": "1928",
      "journal-title": "Proc. Roy. Soc. (London)"
    },
    {
      "key": "2024020819345471900_r11"
    },
    {
      "key": "2024020819345471900_r12"
    },
    {
      "key": "2024020819345471900_r13",
      "doi-asserted-by": "crossref",
      "first-page": "2382",
      "DOI": "10.1021/ja01543a010",
      "volume": "80",
      "year": "1958",
      "journal-title": "J. Am. Chem. Soc."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/33/3/789/18820847/789_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/33/3/789/18820847/789_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        8
      ]
    ],
    "date-time": "2024-02-08T19:45:55Z",
    "timestamp": 1707421555000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/33/3/789/80237/Second-Order-Perturbation-Calculation-of-the"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1960,
        9,
        1
      ]
    ]
  },
  "references-count": 15,
  "journal-issue": {
    "issue": "3",
    "published-print": {
      "date-parts": [
        [
          1960,
          9,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.1731263",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1960,
        9
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1960,
        9,
        1
      ]
    ]
  }
}