DOI: 10.1063/1.1678618. Quantum Lattice Dynamics of Molecular Solids. II. Application to the Librations of Solid CO2, α-N2, and <i>o</i>-H2

Quantum Lattice Dynamics of Molecular Solids. II. Application to the Librations of Solid CO2, α-N2, and o-H2

10.1063/1.1678618

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The quantum mechanical lattice dynamics formalism developed in the preceding paper for molecular solids is applied to the librational modes at k=0 in solid α-N2, CO2, and o-H2, interacting through a quadrupole-quadrupole potential. Librational wavefunctions are constructed for α-N2 and CO2, and free rotor wavefunctions were used for librons in solid o-H2. It is found that the quantum-mechanical lattice frequencies provide nonnegligible, though not dramatic, corrections to the frequencies calculated in the classical harmonic approximation. For α-N2 the quadrupole potential provides a satisfactory description of the anisotropic potential, with the quantum-mechanical frequencies significantly closer to experiment than the classical ones. For CO2 the quadrupole potential provides only part of the anisotropic potential.

Authors 2

Nathan Jacobi (first)
O. Schnepp (additional)

References 44 Referenced 31

10.1063/1.1678617 / J. Chem. Phys. (1972)
{'key': '2024020909333718900_r2'}
{'key': '2024020909333718900_r2a'}
{'key': '2024020909333718900_r2b'}
10.1063/1.1677547 / J. Chem. Phys. (1972)
10.1007/BF01342540 / Z. Physik (1932)
{'key': '2024020909333718900_r4a'}
10.1063/1.1725956 / J. Chem. Phys. (1964)
10.1039/qr9591300183 / Quart. Rev. (1959)
10.1103/PhysRevB.3.2706 / Phys. Rev. B (1971)
10.1143/PTPS.46.343 / Suppl. Progr. Theoret. Phys. (1970)
10.1063/1.1676313 / J. Chem. Phys. (1971)
10.1063/1.1675678 / J. Chem. Phys. (1971)
10.1016/0009-2614(71)80543-2 / Chem. Phys. Letters (1971)
{'key': '2024020909333718900_r10', 'first-page': '628', 'volume': '118', 'year': '1928', 'journal-title': 'Proc. Roy. Soc.'} / Proc. Roy. Soc. (1928)
{'key': '2024020909333718900_r10a', 'first-page': '564', 'volume': '31', 'year': '1934', 'journal-title': 'Proc. Cambridge Phil. Soc.'} / Proc. Cambridge Phil. Soc. (1934)
{'key': '2024020909333718900_r11', 'first-page': '551', 'volume': 'A130', 'year': '1931', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1931)
10.1063/1.1669737 / J. Chem. Phys. (1968)
10.1063/1.1731281 / J. Chem. Phys. (1960)
{'key': '2024020909333718900_r14'}
{'key': '2024020909333718900_r14a'}
10.1103/PhysRev.36.430 / Phys. Rev. (1930)
10.1007/BF01380025 / Z. Physik (1968)
10.1103/PhysRev.146.120 / Phys. Rev. (1966)
{'key': '2024020909333718900_r18', 'first-page': '498', 'volume': 'A221', 'year': '1954', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1954)
{'key': '2024020909333718900_r19'}
10.1103/PhysRev.162.649 / Phys. Rev. (1967)
10.1039/DF9694800026 / Discussions Faraday Soc. (1969)
10.1063/1.1732878 / J. Chem. Phys. (1962)
{'key': '2024020909333718900_r22a', 'first-page': '1608', 'volume': '37', 'year': '1963', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1963)
10.1080/00268976600101201 / Mol. Phys. (1966)
10.1139/p71-347 / Can. J. Phys. (1971)
10.1080/00268976400100381 / Mol. Phys. (1964)
10.1139/p70-284 / Can. J. Phys. (1970)
10.1139/p71-238 / Can. J. Phys. (1971)
10.1021/ja01014a023 / J. Am. Chem. Soc. (1968)
10.1063/1.1673432 / J. Chem. Phys. (1970)
10.1103/RevModPhys.40.531 / Rev. Mod. Phys. (1968)
10.1063/1.1672177 / J. Chem. Phys. (1969)
10.1103/PhysRevB.1.1881 / Phys. Rev. B (1970)
10.1103/PhysRevLett.26.127 / Phys. Rev. Letters (1971)
{'key': '2024020909333718900_r33', 'first-page': '278', 'volume': '4', 'year': '1971', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (1971)
{'key': '2024020909333718900_r34', 'first-page': '73', 'volume': '6', 'year': '1970', 'journal-title': 'Trans. Am. Crystall. Assoc.'} / Trans. Am. Crystall. Assoc. (1970)
10.1103/RevModPhys.42.409 / Rev. Mod. Phys. (1970)

Dates

Type	When
Created	21 years, 6 months ago (Feb. 6, 2004, 4:02 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 5:33 a.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 3:05 p.m.)
Issued	52 years, 11 months ago (Sept. 15, 1972)
Published	52 years, 11 months ago (Sept. 15, 1972)
Published Print	52 years, 11 months ago (Sept. 15, 1972)

Funders 0

None

BibTeX

@article{Jacobi_1972, title={Quantum Lattice Dynamics of Molecular Solids. II. Application to the Librations of Solid CO2, α-N2, and o-H2}, volume={57}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1678618}, DOI={10.1063/1.1678618}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jacobi, Nathan and Schnepp, O.}, year={1972}, month=sep, pages={2516–2525} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        2,
        9
      ]
    ],
    "date-time": "2024-02-09T20:05:57Z",
    "timestamp": 1707509157667
  },
  "reference-count": 44,
  "publisher": "AIP Publishing",
  "issue": "6",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1972,
        9,
        15
      ]
    ]
  },
  "abstract": "<jats:p>The quantum mechanical lattice dynamics formalism developed in the preceding paper for molecular solids is applied to the librational modes at k=0 in solid \u03b1-N2, CO2, and o-H2, interacting through a quadrupole-quadrupole potential. Librational wavefunctions are constructed for \u03b1-N2 and CO2, and free rotor wavefunctions were used for librons in solid o-H2. It is found that the quantum-mechanical lattice frequencies provide nonnegligible, though not dramatic, corrections to the frequencies calculated in the classical harmonic approximation. For \u03b1-N2 the quadrupole potential provides a satisfactory description of the anisotropic potential, with the quantum-mechanical frequencies significantly closer to experiment than the classical ones. For CO2 the quadrupole potential provides only part of the anisotropic potential.</jats:p>",
  "DOI": "10.1063/1.1678618",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2004,
        2,
        6
      ]
    ],
    "date-time": "2004-02-06T21:02:35Z",
    "timestamp": 1076101355000
  },
  "page": "2516-2525",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 31,
  "title": "Quantum Lattice Dynamics of Molecular Solids. II. Application to the Librations of Solid CO2, \u03b1-N2, and <i>o</i>-H2",
  "prefix": "10.1063",
  "volume": "57",
  "author": [
    {
      "given": "Nathan",
      "family": "Jacobi",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of Southern California, Los Angeles, California 90007"
        }
      ]
    },
    {
      "given": "O.",
      "family": "Schnepp",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of Southern California, Los Angeles, California 90007"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020909333718900_r1",
      "doi-asserted-by": "crossref",
      "first-page": "2505",
      "DOI": "10.1063/1.1678617",
      "volume": "57",
      "year": "1972",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020909333718900_r2"
    },
    {
      "key": "2024020909333718900_r2a"
    },
    {
      "key": "2024020909333718900_r2b"
    },
    {
      "key": "2024020909333718900_r3",
      "doi-asserted-by": "crossref",
      "first-page": "2395",
      "DOI": "10.1063/1.1677547",
      "volume": "56",
      "year": "1972",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020909333718900_r4",
      "doi-asserted-by": "crossref",
      "first-page": "368",
      "DOI": "10.1007/BF01342540",
      "volume": "76",
      "year": "1932",
      "journal-title": "Z. Physik"
    },
    {
      "key": "2024020909333718900_r4a"
    },
    {
      "key": "2024020909333718900_r5",
      "doi-asserted-by": "crossref",
      "first-page": "756",
      "DOI": "10.1063/1.1725956",
      "volume": "41",
      "year": "1964",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020909333718900_r6",
      "doi-asserted-by": "crossref",
      "first-page": "183",
      "DOI": "10.1039/qr9591300183",
      "volume": "13",
      "year": "1959",
      "journal-title": "Quart. Rev."
    },
    {
      "key": "2024020909333718900_r6a",
      "doi-asserted-by": "crossref",
      "first-page": "2706",
      "DOI": "10.1103/PhysRevB.3.2706",
      "volume": "3",
      "year": "1971",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020909333718900_r7",
      "doi-asserted-by": "crossref",
      "first-page": "343",
      "DOI": "10.1143/PTPS.46.343",
      "volume": "46",
      "year": "1970",
      "journal-title": "Suppl. Progr. Theoret. Phys."
    },
    {
      "key": "2024020909333718900_r8",
      "doi-asserted-by": "crossref",
      "first-page": "1811",
      "DOI": "10.1063/1.1676313",
      "volume": "55",
      "year": "1971",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020909333718900_r9",
      "doi-asserted-by": "crossref",
      "first-page": "5349",
      "DOI": "10.1063/1.1675678",
      "volume": "55",
      "year": "1971",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020909333718900_r9a",
      "doi-asserted-by": "crossref",
      "first-page": "105",
      "DOI": "10.1016/0009-2614(71)80543-2",
      "volume": "11",
      "year": "1971",
      "journal-title": "Chem. Phys. Letters"
    },
    {
      "key": "2024020909333718900_r10",
      "first-page": "628",
      "volume": "118",
      "year": "1928",
      "journal-title": "Proc. Roy. Soc."
    },
    {
      "key": "2024020909333718900_r10a",
      "first-page": "564",
      "volume": "31",
      "year": "1934",
      "journal-title": "Proc. Cambridge Phil. Soc."
    },
    {
      "key": "2024020909333718900_r11",
      "first-page": "551",
      "volume": "A130",
      "year": "1931",
      "journal-title": "Proc. Roy. Soc. (London)"
    },
    {
      "key": "2024020909333718900_r12",
      "doi-asserted-by": "crossref",
      "first-page": "4064",
      "DOI": "10.1063/1.1669737",
      "volume": "48",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020909333718900_r13",
      "doi-asserted-by": "crossref",
      "first-page": "882",
      "DOI": "10.1063/1.1731281",
      "volume": "33",
      "year": "1960",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020909333718900_r14"
    },
    {
      "key": "2024020909333718900_r14a"
    },
    {
      "key": "2024020909333718900_r15",
      "doi-asserted-by": "crossref",
      "first-page": "430",
      "DOI": "10.1103/PhysRev.36.430",
      "volume": "36",
      "year": "1930",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024020909333718900_r16",
      "doi-asserted-by": "crossref",
      "first-page": "33",
      "DOI": "10.1007/BF01380025",
      "volume": "213",
      "year": "1968",
      "journal-title": "Z. Physik"
    },
    {
      "key": "2024020909333718900_r17",
      "doi-asserted-by": "crossref",
      "first-page": "120",
      "DOI": "10.1103/PhysRev.146.120",
      "volume": "146",
      "year": "1966",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024020909333718900_r18",
      "first-page": "498",
      "volume": "A221",
      "year": "1954",
      "journal-title": "Proc. Roy. Soc. (London)"
    },
    {
      "key": "2024020909333718900_r19"
    },
    {
      "key": "2024020909333718900_r20",
      "doi-asserted-by": "crossref",
      "first-page": "649",
      "DOI": "10.1103/PhysRev.162.649",
      "volume": "162",
      "year": "1967",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024020909333718900_r21",
      "doi-asserted-by": "crossref",
      "first-page": "26",
      "DOI": "10.1039/DF9694800026",
      "volume": "48",
      "year": "1969",
      "journal-title": "Discussions Faraday Soc."
    },
    {
      "key": "2024020909333718900_r22",
      "doi-asserted-by": "crossref",
      "first-page": "2285",
      "DOI": "10.1063/1.1732878",
      "volume": "36",
      "year": "1962",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020909333718900_r22a",
      "first-page": "1608",
      "volume": "37",
      "year": "1963",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020909333718900_r23",
      "doi-asserted-by": "crossref",
      "first-page": "371",
      "DOI": "10.1080/00268976600101201",
      "volume": "11",
      "year": "1966",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020909333718900_r24",
      "doi-asserted-by": "crossref",
      "first-page": "2898",
      "DOI": "10.1139/p71-347",
      "volume": "49",
      "year": "1971",
      "journal-title": "Can. J. Phys."
    },
    {
      "key": "2024020909333718900_r25",
      "doi-asserted-by": "crossref",
      "first-page": "345",
      "DOI": "10.1080/00268976400100381",
      "volume": "8",
      "year": "1964",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020909333718900_r26",
      "doi-asserted-by": "crossref",
      "first-page": "2265",
      "DOI": "10.1139/p70-284",
      "volume": "48",
      "year": "1970",
      "journal-title": "Can. J. Phys."
    },
    {
      "key": "2024020909333718900_r26a",
      "doi-asserted-by": "crossref",
      "first-page": "1973",
      "DOI": "10.1139/p71-238",
      "volume": "49",
      "year": "1971",
      "journal-title": "Can. J. Phys."
    },
    {
      "key": "2024020909333718900_r27",
      "doi-asserted-by": "crossref",
      "first-page": "3104",
      "DOI": "10.1021/ja01014a023",
      "volume": "90",
      "year": "1968",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024020909333718900_r28",
      "doi-asserted-by": "crossref",
      "first-page": "3012",
      "DOI": "10.1063/1.1673432",
      "volume": "52",
      "year": "1970",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020909333718900_r29",
      "doi-asserted-by": "crossref",
      "first-page": "531",
      "DOI": "10.1103/RevModPhys.40.531",
      "volume": "40",
      "year": "1968",
      "journal-title": "Rev. Mod. Phys."
    },
    {
      "key": "2024020909333718900_r30",
      "doi-asserted-by": "crossref",
      "first-page": "1324",
      "DOI": "10.1063/1.1672177",
      "volume": "51",
      "year": "1969",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020909333718900_r31",
      "doi-asserted-by": "crossref",
      "first-page": "1881",
      "DOI": "10.1103/PhysRevB.1.1881",
      "volume": "1",
      "year": "1970",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020909333718900_r32",
      "doi-asserted-by": "crossref",
      "first-page": "127",
      "DOI": "10.1103/PhysRevLett.26.127",
      "volume": "26",
      "year": "1971",
      "journal-title": "Phys. Rev. Letters"
    },
    {
      "key": "2024020909333718900_r33",
      "first-page": "278",
      "volume": "4",
      "year": "1971",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024020909333718900_r34",
      "first-page": "73",
      "volume": "6",
      "year": "1970",
      "journal-title": "Trans. Am. Crystall. Assoc."
    },
    {
      "key": "2024020909333718900_r35",
      "doi-asserted-by": "crossref",
      "first-page": "409",
      "DOI": "10.1103/RevModPhys.42.409",
      "volume": "42",
      "year": "1970",
      "journal-title": "Rev. Mod. Phys."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/57/6/2516/18881668/2516_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/57/6/2516/18881668/2516_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        9
      ]
    ],
    "date-time": "2024-02-09T10:33:57Z",
    "timestamp": 1707474837000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/57/6/2516/455802/Quantum-Lattice-Dynamics-of-Molecular-Solids-II"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1972,
        9,
        15
      ]
    ]
  },
  "references-count": 44,
  "journal-issue": {
    "issue": "6",
    "published-print": {
      "date-parts": [
        [
          1972,
          9,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.1678618",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1972,
        9,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1972,
        9,
        15
      ]
    ]
  }
}