DOI: 10.1098/rspa.1980.0121. Spectroscopic investigations of hydrogen bonding interactions in the gas phase. IV. The heterodimer H<sub>2</sub>0 • • • HF: the observation and analysis of its microwave rotational spectrum and the determination of its molecular geometry and electric dipole moment

Spectroscopic investigations of hydrogen bonding interactions in the gas phase. IV. The heterodimer H20 • • • HF: the observation and analysis of its microwave rotational spectrum and the determination of its molecular geometry and electric dipole moment

10.1098/rspa.1980.0121

Crossref journal-article

The Royal Society

Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences (175)

Abstract

The microwave rotational spectra of the isotopic species H2180 • • • H19F, H 2180 • • • H19F, HD160 • •. HF, D2160 • • • DF and D2180 • • • DF of the hydrogen bonded heterodimer formed between water and hydrogen fluoride have been observed and analysed to give rotational constants. Evidence from the effects of nuclear spin statistical weights in the spectra leads to the conclusion that the dimer H 20 • • • HF is either planar with C2V symmetry or pyramidal with Cg symmetry but with a low barrier to inversion of the configuration at oxygen. r0-values of the heavy atom distance 0 * • • F have been derived from the observed rotational constants, the value for H 2160 • • • H19F being 2.662 Aj. The measured values of electric dipole moment in the vibrational ground state and in the state having v^{0) = 1 are 4.07 and 3.80 D respectively. These values show that excitation of the out-of-plane hydrogen bonding bending mode vP(0) leads to a large decrease in the dipole moment.

Bibliography

Spectroscopic investigations of hydrogen bonding interactions in the gas phase. IV. The heterodimer H20 â¢ â¢ â¢ HF: the observation and analysis of its microwave rotational spectrum and the determination of its molecular geometry and electric dipole moment. (1980). Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences, 372(1750), 441â451.

Authors 0

None

References 8 Referenced 87

Bevan J. W . Legon A. C. Millen D. J. & Rogers S. C. 1975 J ■chem. Soc. chem. Comm. 341. (10.1039/c39750000341)
{'key': 'p_2', 'first-page': '7220', 'article-title': 'A m . chem', 'volume': '97', 'author': 'Allen L. C.', 'year': '1975', 'journal-title': 'Soc.'} / Soc. / A m . chem by Allen L. C. (1975)
10.1098/rspa.1980.0032
{'key': 'p_4', 'first-page': '855', 'article-title': 'J . chem', 'volume': '45', 'author': 'Golden S.', 'year': '1948', 'journal-title': 'Phys.'} / Phys. / J . chem by Golden S. (1948)
Kollm an P. A. & Allen L. C. 1970 J . chem. P hys. 52 5085. (10.1063/1.1672746)
10.1098/rspa.1980.0030
Muenter J. S. & Laurie V. W. 1966 J . chem. P hys. 45 855. (Modified by Gordy W. & Cook R. L. 1970 Techniques of organic chemistry vol. I X : Microwave spectra (ed. A. Weissburger) 2nd edn ch. 10. New York: Interscience.)
10.1098/rspa.1975.0120

Dates

Type	When
Created	18 years, 8 months ago (Dec. 15, 2006, 5:13 p.m.)
Deposited	2 years, 3 months ago (May 9, 2023, 9:02 p.m.)
Indexed	4 months, 3 weeks ago (April 9, 2025, 6:26 a.m.)
Issued	44 years, 11 months ago (Sept. 11, 1980)
Published	44 years, 11 months ago (Sept. 11, 1980)
Published Online	28 years, 7 months ago (Jan. 1, 1997)
Published Print	44 years, 11 months ago (Sept. 11, 1980)

Funders 0

None

BibTeX

@article{1980, volume={372}, ISSN={0080-4630}, url={http://dx.doi.org/10.1098/rspa.1980.0121}, DOI={10.1098/rspa.1980.0121}, number={1750}, journal={Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences}, publisher={The Royal Society}, year={1980}, month=sep, pages={441–451} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        4,
        9
      ]
    ],
    "date-time": "2025-04-09T10:26:30Z",
    "timestamp": 1744194390158
  },
  "reference-count": 8,
  "publisher": "The Royal Society",
  "issue": "1750",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            1980,
            9,
            11
          ]
        ],
        "date-time": "1980-09-11T00:00:00Z",
        "timestamp": 337478400000
      },
      "content-version": "tdm",
      "delay-in-days": 0,
      "URL": "https://royalsociety.org/journals/ethics-policies/data-sharing-mining/"
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        1980,
        9,
        11
      ]
    ]
  },
  "abstract": "<jats:p>The microwave rotational spectra of the isotopic species H<jats:sub>2</jats:sub><jats:sup>18</jats:sup>0 \u2022 \u2022 \u2022 H<jats:sup>19</jats:sup>F, H 2180 \u2022 \u2022 \u2022 H<jats:sup>19</jats:sup>F, HD<jats:sup>16</jats:sup>0 \u2022 \u2022. HF, D<jats:sub>2</jats:sub><jats:sup>16</jats:sup>0 \u2022 \u2022 \u2022 DF and D<jats:sub>2</jats:sub><jats:sup>18</jats:sup>0 \u2022 \u2022 \u2022 DF of the hydrogen bonded heterodimer formed between water and hydrogen fluoride have been observed and analysed to give rotational constants. Evidence from the effects of nuclear spin statistical weights in the spectra leads to the conclusion that the dimer H 20 \u2022 \u2022 \u2022 HF is either planar with C2V symmetry or pyramidal with Cg symmetry but with a low barrier to inversion of the configuration at oxygen. r0-values of the heavy atom distance 0 * \u2022 \u2022 F have been derived from the observed rotational constants, the value for H 2160 \u2022 \u2022 \u2022 H<jats:sup>19</jats:sup>F being 2.662 Aj. The measured values of electric dipole moment in the vibrational ground state and in the state having v^{0) = 1 are 4.07 and 3.80 D respectively. These values show that excitation of the out-of-plane hydrogen bonding bending mode vP(0) leads to a large decrease in the dipole moment.</jats:p>",
  "DOI": "10.1098/rspa.1980.0121",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2006,
        12,
        15
      ]
    ],
    "date-time": "2006-12-15T22:13:33Z",
    "timestamp": 1166220813000
  },
  "page": "441-451",
  "source": "Crossref",
  "is-referenced-by-count": 87,
  "title": "Spectroscopic investigations of hydrogen bonding interactions in the gas phase. IV. The heterodimer H<sub>2</sub>0 \u2022 \u2022 \u2022 HF: the observation and analysis of its microwave rotational spectrum and the determination of its molecular geometry and electric dipole moment",
  "prefix": "10.1098",
  "volume": "372",
  "member": "175",
  "published-online": {
    "date-parts": [
      [
        1997,
        1
      ]
    ]
  },
  "reference": [
    {
      "key": "p_1",
      "doi-asserted-by": "crossref",
      "unstructured": "Bevan J. W . Legon A. C. Millen D. J. & Rogers S. C. 1975 J \u25a0chem. Soc. chem. Comm. 341.",
      "DOI": "10.1039/c39750000341"
    },
    {
      "key": "p_2",
      "first-page": "7220",
      "article-title": "A m . chem",
      "volume": "97",
      "author": "Allen L. C.",
      "year": "1975",
      "journal-title": "Soc."
    },
    {
      "key": "p_3",
      "doi-asserted-by": "publisher",
      "DOI": "10.1098/rspa.1980.0032"
    },
    {
      "key": "p_4",
      "first-page": "855",
      "article-title": "J . chem",
      "volume": "45",
      "author": "Golden S.",
      "year": "1948",
      "journal-title": "Phys."
    },
    {
      "key": "p_5",
      "doi-asserted-by": "crossref",
      "unstructured": "Kollm an P. A. & Allen L. C. 1970 J . chem. P hys. 52 5085.",
      "DOI": "10.1063/1.1672746"
    },
    {
      "key": "p_6",
      "doi-asserted-by": "publisher",
      "DOI": "10.1098/rspa.1980.0030"
    },
    {
      "key": "p_7",
      "unstructured": "Muenter J. S. & Laurie V. W. 1966 J . chem. P hys. 45 855. (Modified by Gordy W. & Cook R. L. 1970 Techniques of organic chemistry vol. I X : Microwave spectra (ed. A. Weissburger) 2nd edn ch. 10. New York: Interscience.)"
    },
    {
      "key": "p_8",
      "doi-asserted-by": "publisher",
      "DOI": "10.1098/rspa.1975.0120"
    }
  ],
  "container-title": "Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://royalsocietypublishing.org/doi/pdf/10.1098/rspa.1980.0121",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://royalsocietypublishing.org/doi/pdf/10.1098/rspa.1980.0121",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        5,
        10
      ]
    ],
    "date-time": "2023-05-10T01:02:09Z",
    "timestamp": 1683680529000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://royalsocietypublishing.org/doi/10.1098/rspa.1980.0121"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1980,
        9,
        11
      ]
    ]
  },
  "references-count": 8,
  "journal-issue": {
    "issue": "1750",
    "published-print": {
      "date-parts": [
        [
          1980,
          9,
          11
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1098/rspa.1980.0121"
  ],
  "URL": "http://dx.doi.org/10.1098/rspa.1980.0121",
  "relation": {},
  "ISSN": [
    "0080-4630"
  ],
  "subject": [],
  "container-title-short": "Proc. R. Soc. Lond. A",
  "published": {
    "date-parts": [
      [
        1980,
        9,
        11
      ]
    ]
  }
}