DOI: 10.1063/1.447965. The rotational spectrum, internal rotation, and structure of NH3

The rotational spectrum, internal rotation, and structure of NH3–CO2

10.1063/1.447965

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The radio frequency and microwave spectra of NH3–CO2 have been measured using the molecular beam electric resonance technique. The spectrum is characteristic of an asymmetric top in which the NH3 subunit exhibits effectively free internal rotation. The spectroscopic constants obtained for the ground internal rotor state are presented below: (B+C/2) (MHz) 3756.178(3), (B−C/2) (MHz) 597.4(2), A−(B+C/2) (MHz) 8035.(8), ΔJ (MHz) 0.0240(4), δK (MHz) 0.20(2), ΔJK (MHz) 0.23(5), δJ (MHz) 0.007(1), eQqaa (MHz) −3.175(4), eQqbb (MHz) 1.557(9), eQqcc (MHz) 1.617(11), μ(D) 1.7684(14). The N–CO2 framework of the complex has C2v symmetry with a N–C weak bond length of 2.9875(4) Å. The average bending angle of the NH3 subunit is 22.71(5)° with a difference in amplitude of 1.0(4)° between the in plane and out of plane excursions. The weak bond stretching force constant is 0.070(1) mdyn/Å and the induced dipole moment is 0.411(2) D. (B+C)/2 for the first excited internal rotor state (‖m‖=1) is 3753.008(4) MHz and the quadrupole coupling constant eQq‖m‖=1aa=−3.176(9) MHz is identical with that measured for the ground internal rotor state.

Bibliography

Fraser, G. T., Leopold, K. R., & Klemperer, W. (1984). The rotational spectrum, internal rotation, and structure of NH3âCO2. The Journal of Chemical Physics, 81(6), 2577â2584.

Authors 3

G. T. Fraser (first)
K. R. Leopold (additional)
W. Klemperer (additional)

References 22 Referenced 83

{'key': '2024021001160327500_r1'}
10.1063/1.445174 / J. Chem. Phys. (1983)
10.1021/ja00316a010 / J. Am. Chem. Soc. (1984)
10.1063/1.438033 / J. Chem. Phys. (1979)
10.1063/1.446830 / J. Chem. Phys. (1984)
10.1063/1.446993 / J. Chem. Phys. (1984)
10.1016/0301-0104(76)80078-X / Chem. Phys. (1976)
10.1063/1.1742845 / J. Chem. Phys. (1956)
10.1063/1.1743470 / J. Chem. Phys. (1957)
10.1063/1.446878 / J. Chem. Phys. (1984)
10.1063/1.1740512 / J. Chem. Phys. (1955)
10.1063/1.1840957 / J. Chem. Phys. (1967)
{'key': '2024021001160327500_r13'}
10.1063/1.446544 / J. Chem. Phys. (1984)
10.1016/0022-2852(75)90033-8 / J. Mol. Spectrosc. (1975)
10.1139/p57-068 / Can. J. Phys. (1957)
10.1063/1.447119 / J. Chem. Phys. (1984)
{'key': '2024021001160327500_r18'}
10.1063/1.445175 / J. Chem. Phys. (1983)
{'key': '2024021001160327500_r20'}
{'key': '2024021001160327500_r21', 'first-page': '369', 'volume': '98', 'year': '1963', 'journal-title': 'Chem. Phys. Lett.'} / Chem. Phys. Lett. (1963)
10.1098/rspa.1980.0121 / Proc. R. Soc. London Ser. A (1980)

Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 12:34 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 9:30 p.m.)
Indexed	1 year ago (Aug. 14, 2024, 11:55 a.m.)
Issued	40 years, 11 months ago (Sept. 15, 1984)
Published	40 years, 11 months ago (Sept. 15, 1984)
Published Print	40 years, 11 months ago (Sept. 15, 1984)

Funders 0

None

BibTeX

@article{Fraser_1984, title={The rotational spectrum, internal rotation, and structure of NH3–CO2}, volume={81}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.447965}, DOI={10.1063/1.447965}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Fraser, G. T. and Leopold, K. R. and Klemperer, W.}, year={1984}, month=sep, pages={2577–2584} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        8,
        14
      ]
    ],
    "date-time": "2024-08-14T15:55:01Z",
    "timestamp": 1723650901073
  },
  "reference-count": 22,
  "publisher": "AIP Publishing",
  "issue": "6",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1984,
        9,
        15
      ]
    ]
  },
  "abstract": "<jats:p>The radio frequency and microwave spectra of NH3\u2013CO2 have been measured using the molecular beam electric resonance technique. The spectrum is characteristic of an asymmetric top in which the NH3 subunit exhibits effectively free internal rotation. The spectroscopic constants obtained for the ground internal rotor state are presented below: (B+C/2) (MHz)\u2009\u20093756.178(3),\u2009\u2009(B\u2212C/2) (MHz)\u2009\u2009597.4(2), A\u2212(B+C/2) (MHz)\u2009\u20098035.(8),\u2009\u2009\u0394J (MHz)\u2009\u20090.0240(4), \u03b4K (MHz)\u2009\u20090.20(2),\u2009\u2009\u0394JK\u2009 (MHz)\u2009\u20090.23(5), \u03b4J (MHz)\u2009\u20090.007(1),\u2009\u2009eQqaa (MHz)\u2009\u2009\u22123.175(4), eQqbb (MHz)\u2009\u20091.557(9),\u2009\u2009eQqcc (MHz)\u2009\u20091.617(11),\u2009\u2009\u03bc(D)\u2009\u20091.7684(14). The N\u2013CO2 framework of the complex has C2v symmetry with a N\u2013C weak bond length of 2.9875(4) \u00c5. The average bending angle of the NH3 subunit is 22.71(5)\u00b0 with a difference in amplitude of 1.0(4)\u00b0 between the in plane and out of plane excursions. The weak bond stretching force constant is 0.070(1) mdyn/\u00c5 and the induced dipole moment is 0.411(2) D. (B+C)/2 for the first excited internal rotor state (\u2016m\u2016=1) is 3753.008(4) MHz and the quadrupole coupling constant eQq\u2016m\u2016=1aa=\u22123.176(9) MHz is identical with that measured for the ground internal rotor state.</jats:p>",
  "DOI": "10.1063/1.447965",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2003,
        2,
        28
      ]
    ],
    "date-time": "2003-02-28T17:34:05Z",
    "timestamp": 1046453645000
  },
  "page": "2577-2584",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 83,
  "title": "The rotational spectrum, internal rotation, and structure of NH3\u2013CO2",
  "prefix": "10.1063",
  "volume": "81",
  "author": [
    {
      "given": "G. T.",
      "family": "Fraser",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138"
        }
      ]
    },
    {
      "given": "K. R.",
      "family": "Leopold",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138"
        }
      ]
    },
    {
      "given": "W.",
      "family": "Klemperer",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021001160327500_r1"
    },
    {
      "key": "2024021001160327500_r2",
      "doi-asserted-by": "crossref",
      "first-page": "3509",
      "DOI": "10.1063/1.445174",
      "volume": "78",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021001160327500_r3",
      "doi-asserted-by": "crossref",
      "first-page": "897",
      "DOI": "10.1021/ja00316a010",
      "volume": "106",
      "year": "1984",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021001160327500_r4",
      "doi-asserted-by": "crossref",
      "first-page": "4095",
      "DOI": "10.1063/1.438033",
      "volume": "70",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021001160327500_r5",
      "doi-asserted-by": "crossref",
      "first-page": "1039",
      "DOI": "10.1063/1.446830",
      "volume": "80",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021001160327500_r6",
      "doi-asserted-by": "crossref",
      "first-page": "2439",
      "DOI": "10.1063/1.446993",
      "volume": "80",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021001160327500_r7",
      "doi-asserted-by": "crossref",
      "first-page": "473",
      "DOI": "10.1016/0301-0104(76)80078-X",
      "volume": "15",
      "year": "1976",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024021001160327500_r8",
      "doi-asserted-by": "crossref",
      "first-page": "42",
      "DOI": "10.1063/1.1742845",
      "volume": "25",
      "year": "1956",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021001160327500_r9",
      "doi-asserted-by": "crossref",
      "first-page": "1057",
      "DOI": "10.1063/1.1743470",
      "volume": "26",
      "year": "1957",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021001160327500_r10",
      "doi-asserted-by": "crossref",
      "first-page": "1423",
      "DOI": "10.1063/1.446878",
      "volume": "80",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021001160327500_r11",
      "doi-asserted-by": "crossref",
      "first-page": "136",
      "DOI": "10.1063/1.1740512",
      "volume": "23",
      "year": "1955",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021001160327500_r12",
      "doi-asserted-by": "crossref",
      "first-page": "1935",
      "DOI": "10.1063/1.1840957",
      "volume": "46",
      "year": "1967",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021001160327500_r13"
    },
    {
      "key": "2024021001160327500_r14",
      "doi-asserted-by": "crossref",
      "first-page": "4605",
      "DOI": "10.1063/1.446544",
      "volume": "80",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021001160327500_r15",
      "doi-asserted-by": "crossref",
      "first-page": "301",
      "DOI": "10.1016/0022-2852(75)90033-8",
      "volume": "57",
      "year": "1975",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "2024021001160327500_r16",
      "doi-asserted-by": "crossref",
      "first-page": "608",
      "DOI": "10.1139/p57-068",
      "volume": "35",
      "year": "1957",
      "journal-title": "Can. J. Phys."
    },
    {
      "key": "2024021001160327500_r17",
      "doi-asserted-by": "crossref",
      "first-page": "3073",
      "DOI": "10.1063/1.447119",
      "volume": "80",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021001160327500_r18"
    },
    {
      "key": "2024021001160327500_r19",
      "doi-asserted-by": "crossref",
      "first-page": "3521",
      "DOI": "10.1063/1.445175",
      "volume": "78",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021001160327500_r20"
    },
    {
      "key": "2024021001160327500_r21",
      "first-page": "369",
      "volume": "98",
      "year": "1963",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021001160327500_r22",
      "doi-asserted-by": "crossref",
      "first-page": "441",
      "DOI": "10.1098/rspa.1980.0121",
      "volume": "372",
      "year": "1980",
      "journal-title": "Proc. R. Soc. London Ser. A"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/81/6/2577/18949951/2577_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/81/6/2577/18949951/2577_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T02:30:29Z",
    "timestamp": 1707532229000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/81/6/2577/217873/The-rotational-spectrum-internal-rotation-and"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1984,
        9,
        15
      ]
    ]
  },
  "references-count": 22,
  "journal-issue": {
    "issue": "6",
    "published-print": {
      "date-parts": [
        [
          1984,
          9,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.447965",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1984,
        9,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1984,
        9,
        15
      ]
    ]
  }
}