DOI: 10.1063/1.445868. A molecular dynamics simulation of rotational and vibrational relaxation in liquid HCl

A molecular dynamics simulation of rotational and vibrational relaxation in liquid HCl

10.1063/1.445868

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We have carried out a molecular dynamics simulation of liquid HCl near its normal boiling point using the C* potential of Klein and McDonald. A wide variety of equilibrium and dynamical properties have been studied, ranging from partial structure factors to velocity, angular velocity, and torque autocorrelation functions. Dipole moment and polarizability tensor correlation functions have been evaulated and compared with experimental data from dielectric relaxation and Raman line shape studies. Vibrational phase relaxation has been simulated; we show that HCl is an intermediate case between the rapid modulation and static broadening limits. The question of correlation between rotational and vibrational relaxation is discussed.

Bibliography

Levesque, D., Weis, J.-J., & Oxtoby, D. W. (1983). A molecular dynamics simulation of rotational and vibrational relaxation in liquid HCl. The Journal of Chemical Physics, 79(2), 917â925.

Authors 3

D. Levesque (first)
J.-J. Weis (additional)
David W. Oxtoby (additional)

References 39 Referenced 65

10.1080/00268977900102121 / Mol. Phys. (1979)
10.1080/00268978000101371 / Mol. Phys. (1980)
10.1080/00268978000101461 / Mol. Phys. (1980)
10.1080/00268978200100541 / Mol. Phys. (1982)
10.1063/1.438989 / J. Chem. Phys. (1980)
10.1080/00268978100100211 / Mol. Phys. (1981)
10.1063/1.439850 / J. Chem. Phys. (1980)
10.1063/1.432499 / J. Chem. Phys. (1976)
10.1080/00268978100100341 / Mol. Phys. (1981)
10.1080/00268978100101871 / Mol. Phys. (1981)
10.1098/rspa.1980.0135 / Proc. R. Soc. London Ser. A (1980)
10.1080/00268978200100841 / Mol. Phys. (1982)
10.1103/PhysRevA.7.1092 / Phys. Rev. A (1973)
10.1021/ja01388a013 / J. Am. Chem. Soc. (1928)
10.1063/1.443535 / J. Chem. Phys. (1982)
10.1016/0378-4371(80)90114-4 / Physica A (1980)
10.1063/1.1740053 / J. Chem. Phys. (1954)
10.1080/00268977900100901 / Mol. Phys. (1979)
10.1080/00268978000100651 / Mol. Phys. (1980)
{'key': '2024020715395502400_r19', 'first-page': '539', 'volume': '6', 'year': '1972', 'journal-title': 'J. Magn. Reson.'} / J. Magn. Reson. (1972)
10.1080/00268977200100511 / Mol. Phys. (1972)
10.1016/0375-9601(67)90817-1 / Phys. Lett. A (1967)
10.1080/00268978100102561 / Mol. Phys. (1981)
10.1103/PhysRevLett.46.950 / Phys. Rev. Lett. (1981)
10.1063/1.1750906 / J. Chem. Phys. (1941)
10.1063/1.431975 / J. Chem. Phys. (1976)
10.1103/PhysRevA.25.773 / Phys. Rev. A (1982)
10.1063/1.441739 / J. Chem. Phys. (1981)
10.1063/1.442059 / J. Chem. Phys. (1981)
10.1063/1.435680 / J. Chem. Phys. (1978)
10.1063/1.439422 / J. Chem. Phys. (1980)
10.1063/1.444021 / J. Chem. Phys. (1982)
10.1002/9780470142592.ch1 / Adv. Chem. Phys. (1979)
{'key': '2024020715395502400_r32', 'first-page': '1687', 'volume': '53', 'year': '1970', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1970)
10.1103/PhysRevA.4.1078 / Phys. Rev. A (1971)
10.1016/0301-0104(79)80082-8 / Chem. Phys. (1979)
{'key': '2024020715395502400_r35'}
10.1103/PhysRevA.9.2136 / Phys. Rev. A (1974)
10.1080/00268977700102291 / Mol. Phys. (1977)

Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 12:03 p.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 5:06 p.m.)
Indexed	1 month, 2 weeks ago (July 11, 2025, 6:40 a.m.)
Issued	42 years, 1 month ago (July 15, 1983)
Published	42 years, 1 month ago (July 15, 1983)
Published Print	42 years, 1 month ago (July 15, 1983)

Funders 0

None

BibTeX

@article{Levesque_1983, title={A molecular dynamics simulation of rotational and vibrational relaxation in liquid HCl}, volume={79}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.445868}, DOI={10.1063/1.445868}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Levesque, D. and Weis, J.-J. and Oxtoby, David W.}, year={1983}, month=jul, pages={917–925} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        7,
        11
      ]
    ],
    "date-time": "2025-07-11T10:40:11Z",
    "timestamp": 1752230411154
  },
  "reference-count": 39,
  "publisher": "AIP Publishing",
  "issue": "2",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1983,
        7,
        15
      ]
    ]
  },
  "abstract": "<jats:p>We have carried out a molecular dynamics simulation of liquid HCl near its normal boiling point using the C* potential of Klein and McDonald. A wide variety of equilibrium and dynamical properties have been studied, ranging from partial structure factors to velocity, angular velocity, and torque autocorrelation functions. Dipole moment and polarizability tensor correlation functions have been evaulated and compared with experimental data from dielectric relaxation and Raman line shape studies. Vibrational phase relaxation has been simulated; we show that HCl is an intermediate case between the rapid modulation and static broadening limits. The question of correlation between rotational and vibrational relaxation is discussed.</jats:p>",
  "DOI": "10.1063/1.445868",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2003,
        2,
        28
      ]
    ],
    "date-time": "2003-02-28T17:03:55Z",
    "timestamp": 1046451835000
  },
  "page": "917-925",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 65,
  "title": "A molecular dynamics simulation of rotational and vibrational relaxation in liquid HCl",
  "prefix": "10.1063",
  "volume": "79",
  "author": [
    {
      "given": "D.",
      "family": "Levesque",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Laboratoire de Physique The\u00f3rique, et Hautes Energies,a) Universit\u00e9 de Paris XI, 91405 Orsay, France"
        }
      ]
    },
    {
      "given": "J.-J.",
      "family": "Weis",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Laboratoire de Physique The\u00f3rique, et Hautes Energies,a) Universit\u00e9 de Paris XI, 91405 Orsay, France"
        }
      ]
    },
    {
      "given": "David W.",
      "family": "Oxtoby",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "The James Franck Institute and the Department of Chemistry, The University of Chicago, Chicago, Illinois 60637"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020715395502400_r1",
      "doi-asserted-by": "crossref",
      "first-page": "893",
      "DOI": "10.1080/00268977900102121",
      "volume": "38",
      "year": "1979",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020715395502400_r2",
      "doi-asserted-by": "crossref",
      "first-page": "179",
      "DOI": "10.1080/00268978000101371",
      "volume": "40",
      "year": "1980",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020715395502400_r3",
      "doi-asserted-by": "crossref",
      "first-page": "253",
      "DOI": "10.1080/00268978000101461",
      "volume": "40",
      "year": "1980",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020715395502400_r4",
      "doi-asserted-by": "crossref",
      "first-page": "695",
      "DOI": "10.1080/00268978200100541",
      "volume": "45",
      "year": "1982",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020715395502400_r5",
      "doi-asserted-by": "crossref",
      "first-page": "5710",
      "DOI": "10.1063/1.438989",
      "volume": "72",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020715395502400_r6",
      "doi-asserted-by": "crossref",
      "first-page": "243",
      "DOI": "10.1080/00268978100100211",
      "volume": "42",
      "year": "1981",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020715395502400_r7",
      "doi-asserted-by": "crossref",
      "first-page": "532",
      "DOI": "10.1063/1.439850",
      "volume": "73",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020715395502400_r8",
      "doi-asserted-by": "crossref",
      "first-page": "2501",
      "DOI": "10.1063/1.432499",
      "volume": "64",
      "year": "1976",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020715395502400_r9",
      "doi-asserted-by": "crossref",
      "first-page": "399",
      "DOI": "10.1080/00268978100100341",
      "volume": "42",
      "year": "1981",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020715395502400_r9a",
      "doi-asserted-by": "crossref",
      "first-page": "1051",
      "DOI": "10.1080/00268978100101871",
      "volume": "43",
      "year": "1981",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020715395502400_r10",
      "doi-asserted-by": "crossref",
      "first-page": "27",
      "DOI": "10.1098/rspa.1980.0135",
      "volume": "373",
      "year": "1980",
      "journal-title": "Proc. R. Soc. London Ser. A"
    },
    {
      "key": "2024020715395502400_r11",
      "doi-asserted-by": "crossref",
      "first-page": "1099",
      "DOI": "10.1080/00268978200100841",
      "volume": "45",
      "year": "1982",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020715395502400_r12",
      "doi-asserted-by": "crossref",
      "first-page": "1092",
      "DOI": "10.1103/PhysRevA.7.1092",
      "volume": "7",
      "year": "1973",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024020715395502400_r13",
      "doi-asserted-by": "crossref",
      "first-page": "101",
      "DOI": "10.1021/ja01388a013",
      "volume": "50",
      "year": "1928",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024020715395502400_r14",
      "doi-asserted-by": "crossref",
      "first-page": "4573",
      "DOI": "10.1063/1.443535",
      "volume": "76",
      "year": "1982",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020715395502400_r15",
      "doi-asserted-by": "crossref",
      "first-page": "275",
      "DOI": "10.1016/0378-4371(80)90114-4",
      "volume": "101",
      "year": "1980",
      "journal-title": "Physica A"
    },
    {
      "key": "2024020715395502400_r16",
      "doi-asserted-by": "crossref",
      "first-page": "284",
      "DOI": "10.1063/1.1740053",
      "volume": "22",
      "year": "1954",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020715395502400_r17",
      "doi-asserted-by": "crossref",
      "first-page": "1239",
      "DOI": "10.1080/00268977900100901",
      "volume": "37",
      "year": "1979",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020715395502400_r18",
      "doi-asserted-by": "crossref",
      "first-page": "773",
      "DOI": "10.1080/00268978000100651",
      "volume": "39",
      "year": "1980",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020715395502400_r19",
      "first-page": "539",
      "volume": "6",
      "year": "1972",
      "journal-title": "J. Magn. Reson."
    },
    {
      "key": "2024020715395502400_r20",
      "doi-asserted-by": "crossref",
      "first-page": "499",
      "DOI": "10.1080/00268977200100511",
      "volume": "23",
      "year": "1972",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020715395502400_r21",
      "doi-asserted-by": "crossref",
      "first-page": "523",
      "DOI": "10.1016/0375-9601(67)90817-1",
      "volume": "24",
      "year": "1967",
      "journal-title": "Phys. Lett. A"
    },
    {
      "key": "2024020715395502400_r22",
      "doi-asserted-by": "crossref",
      "first-page": "445",
      "DOI": "10.1080/00268978100102561",
      "volume": "44",
      "year": "1981",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020715395502400_r23",
      "doi-asserted-by": "crossref",
      "first-page": "950",
      "DOI": "10.1103/PhysRevLett.46.950",
      "volume": "46",
      "year": "1981",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024020715395502400_r24",
      "doi-asserted-by": "crossref",
      "first-page": "341",
      "DOI": "10.1063/1.1750906",
      "volume": "9",
      "year": "1941",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020715395502400_r25",
      "doi-asserted-by": "crossref",
      "first-page": "282",
      "DOI": "10.1063/1.431975",
      "volume": "64",
      "year": "1976",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020715395502400_r26",
      "doi-asserted-by": "crossref",
      "first-page": "773",
      "DOI": "10.1103/PhysRevA.25.773",
      "volume": "25",
      "year": "1982",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024020715395502400_r27",
      "doi-asserted-by": "crossref",
      "first-page": "4872",
      "DOI": "10.1063/1.441739",
      "volume": "74",
      "year": "1981",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020715395502400_r27a",
      "doi-asserted-by": "crossref",
      "first-page": "515",
      "DOI": "10.1063/1.442059",
      "volume": "75",
      "year": "1981",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020715395502400_r28",
      "doi-asserted-by": "crossref",
      "first-page": "5528",
      "DOI": "10.1063/1.435680",
      "volume": "68",
      "year": "1978",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020715395502400_r29",
      "doi-asserted-by": "crossref",
      "first-page": "2744",
      "DOI": "10.1063/1.439422",
      "volume": "72",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020715395502400_r30",
      "doi-asserted-by": "crossref",
      "first-page": "2153",
      "DOI": "10.1063/1.444021",
      "volume": "77",
      "year": "1982",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020715395502400_r31",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1002/9780470142592.ch1",
      "volume": "40",
      "year": "1979",
      "journal-title": "Adv. Chem. Phys."
    },
    {
      "key": "2024020715395502400_r32",
      "first-page": "1687",
      "volume": "53",
      "year": "1970",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020715395502400_r33",
      "doi-asserted-by": "crossref",
      "first-page": "1078",
      "DOI": "10.1103/PhysRevA.4.1078",
      "volume": "4",
      "year": "1971",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024020715395502400_r34",
      "doi-asserted-by": "crossref",
      "first-page": "337",
      "DOI": "10.1016/0301-0104(79)80082-8",
      "volume": "42",
      "year": "1979",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024020715395502400_r35"
    },
    {
      "key": "2024020715395502400_r36",
      "doi-asserted-by": "crossref",
      "first-page": "2136",
      "DOI": "10.1103/PhysRevA.9.2136",
      "volume": "9",
      "year": "1974",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024020715395502400_r37",
      "doi-asserted-by": "crossref",
      "first-page": "987",
      "DOI": "10.1080/00268977700102291",
      "volume": "34",
      "year": "1977",
      "journal-title": "Mol. Phys."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/79/2/917/18942863/917_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/79/2/917/18942863/917_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        7
      ]
    ],
    "date-time": "2024-02-07T22:06:19Z",
    "timestamp": 1707343579000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/79/2/917/776326/A-molecular-dynamics-simulation-of-rotational-and"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1983,
        7,
        15
      ]
    ]
  },
  "references-count": 39,
  "journal-issue": {
    "issue": "2",
    "published-print": {
      "date-parts": [
        [
          1983,
          7,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.445868",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1983,
        7,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1983,
        7,
        15
      ]
    ]
  }
}