DOI: 10.1016/s0009-2614(01)01103-4. The interaction of HCl with the (0001) face of hexagonal ice studied theoretically via Car

The interaction of HCl with the (0001) face of hexagonal ice studied theoretically via Car–Parrinello molecular dynamics

10.1016/s0009-2614(01)01103-4

Crossref journal-article

Elsevier BV

Chemical Physics Letters (78)

Bibliography

Mantz, Y. A., Geiger, F. M., Molina, L. T., Molina, M. J., & Trout, B. L. (2001). The interaction of HCl with the (0001) face of hexagonal ice studied theoretically via CarâParrinello molecular dynamics. Chemical Physics Letters, 348(3â4), 285â292.

Authors 5

Yves A. Mantz (first)
Franz M. Geiger (additional)
Luisa T. Molina (additional)
Mario J. Molina (additional)
Bernhardt L. Trout (additional)

References 35 Referenced 48

10.1029/1999RG900008 / Rev. Geophys. by Solomon (1999)
10.1016/S0009-2614(99)01182-3 / Chem. Phys. Lett. by Lee (1999)
10.1021/jp990471b / J. Phys. Chem. A by Bianco (1999)
10.1021/jp9932261 / J. Phys. Chem. A by McNamara (2000)
{'key': '10.1016/S0009-2614(01)01103-4_BIB5', 'first-page': '259', 'volume': '34', 'author': 'Kroes', 'year': '1999', 'journal-title': 'Comments At. Mol. Phys.'} / Comments At. Mol. Phys. by Kroes (1999)
10.1021/jp963251w / J. Phys. Chem. B by Leu (1997)
10.1021/jp992252w / J. Phys. Chem. A by Pursell (2000)
10.1116/1.580307 / J. Vac. Sci. Technol. A by Banham (1996)
10.1021/jp983534j / J. Phys. Chem. B by Uras (1998)
10.1039/a701724c / J. Chem. Soc., Faraday Trans. by Donsig (1997)
{'key': '10.1016/S0009-2614(01)01103-4_BIB11', 'series-title': 'The Chemistry of the Atmosphere: Its Impact on Global Change', 'first-page': '27', 'author': 'Molina', 'year': '1994'} / The Chemistry of the Atmosphere: Its Impact on Global Change by Molina (1994)
10.1021/jp9843003 / J. Phys. Chem. A by Bacelo (1999)
10.1063/1.476640 / J. Chem. Phys. by Re (1998)
10.1021/jp970173j / J. Phys. Chem. B by Ando (1997)
10.1016/S0009-2614(00)01044-7 / Chem. Phys. Lett. by Toubin (2000)
10.1016/S0009-2614(99)01227-0 / Chem. Phys. Lett. by Casassa (2000)
10.1021/jp0012698 / J. Phys. Chem. A by Svanberg (2000)
10.1039/a801721b / Faraday Discuss. by Gertner (1998)
10.1039/fd9950000309 / Faraday Discuss. by Robertson (1995)
10.1021/jp010817u / J. Phys. Chem. A by Mantz (2001)
10.1063/1.1323959 / J. Chem. Phys. by Mantz (2000)
10.1103/PhysRevLett.55.2471 / Phys. Rev. Lett. by Car (1985)
{'key': '10.1016/S0009-2614(01)01103-4_BIB23', 'series-title': 'Modern Methods and Algorithms of Quantum Chemistry', 'first-page': '301', 'author': 'Marx', 'year': '2000'} / Modern Methods and Algorithms of Quantum Chemistry by Marx (2000)
J. Hutter, A. Alavi, T. Deutsch, M. Bernasconi, St. Goedecker, D. Marx, M. Tuckerman, and M. Parrinello, CPMD version 3.0, Max-Planck Institut für Festkörperforschung and IBM Zurich Research Laboratory, 1995–1999
{'key': '10.1016/S0009-2614(01)01103-4_BIB25', 'series-title': 'Physics of Ice', 'author': 'Petrenko', 'year': '1999'} / Physics of Ice by Petrenko (1999)
10.1103/PhysRevA.38.3098 / Phys. Rev. A by Becke (1988)
10.1103/PhysRevB.37.785 / Phys. Rev. B by Lee (1988)
10.1103/PhysRevB.43.1993 / Phys. Rev. B by Troullier (1991)
10.1063/1.471957 / J. Chem. Phys. by Sprik (1996)
{'key': '10.1016/S0009-2614(01)01103-4_BIB30', 'series-title': 'Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules', 'author': 'Huber', 'year': '1979'} / Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules by Huber (1979)
10.1063/1.555735 / J. Phys. Chem. Ref. Data by Hotop (1985)
10.1002/bbpc.19981020335 / Ber. Bunsenges. Phys. Chem. by Bianco (1998)
{'key': '10.1016/S0009-2614(01)01103-4_BIB33', 'series-title': 'Ice Physics', 'author': 'Hobbs', 'year': '1974'} / Ice Physics by Hobbs (1974)
10.1021/j100079a002 / J. Phys. Chem. by Schaff (1994)
10.1103/PhysRevLett.86.1554 / Phys. Rev. Lett. by Wei (2001)

Dates

Type	When
Created	22 years, 10 months ago (Oct. 14, 2002, 10:29 a.m.)
Deposited	6 years, 3 months ago (May 6, 2019, 2:27 p.m.)
Indexed	1 month, 2 weeks ago (July 13, 2025, 10:53 p.m.)
Issued	23 years, 9 months ago (Nov. 1, 2001)
Published	23 years, 9 months ago (Nov. 1, 2001)
Published Print	23 years, 9 months ago (Nov. 1, 2001)

Funders 0

None

BibTeX

@article{Mantz_2001, title={The interaction of HCl with the (0001) face of hexagonal ice studied theoretically via Car–Parrinello molecular dynamics}, volume={348}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/s0009-2614(01)01103-4}, DOI={10.1016/s0009-2614(01)01103-4}, number={3–4}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Mantz, Yves A. and Geiger, Franz M. and Molina, Luisa T. and Molina, Mario J. and Trout, Bernhardt L.}, year={2001}, month=nov, pages={285–292} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        7,
        14
      ]
    ],
    "date-time": "2025-07-14T02:53:54Z",
    "timestamp": 1752461634333
  },
  "reference-count": 35,
  "publisher": "Elsevier BV",
  "issue": "3-4",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2001,
            11,
            1
          ]
        ],
        "date-time": "2001-11-01T00:00:00Z",
        "timestamp": 1004572800000
      },
      "content-version": "tdm",
      "delay-in-days": 0,
      "URL": "https://www.elsevier.com/tdm/userlicense/1.0/"
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2001,
        11
      ]
    ]
  },
  "DOI": "10.1016/s0009-2614(01)01103-4",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        10,
        14
      ]
    ],
    "date-time": "2002-10-14T14:29:08Z",
    "timestamp": 1034605748000
  },
  "page": "285-292",
  "source": "Crossref",
  "is-referenced-by-count": 48,
  "title": "The interaction of HCl with the (0001) face of hexagonal ice studied theoretically via Car\u2013Parrinello molecular dynamics",
  "prefix": "10.1016",
  "volume": "348",
  "author": [
    {
      "given": "Yves A.",
      "family": "Mantz",
      "sequence": "first",
      "affiliation": []
    },
    {
      "given": "Franz M.",
      "family": "Geiger",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "Luisa T.",
      "family": "Molina",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "Mario J.",
      "family": "Molina",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "Bernhardt L.",
      "family": "Trout",
      "sequence": "additional",
      "affiliation": []
    }
  ],
  "member": "78",
  "reference": [
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB1",
      "doi-asserted-by": "crossref",
      "first-page": "275",
      "DOI": "10.1029/1999RG900008",
      "volume": "37",
      "author": "Solomon",
      "year": "1999",
      "journal-title": "Rev. Geophys."
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB2",
      "doi-asserted-by": "crossref",
      "first-page": "7",
      "DOI": "10.1016/S0009-2614(99)01182-3",
      "volume": "315",
      "author": "Lee",
      "year": "1999",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB3",
      "doi-asserted-by": "crossref",
      "first-page": "3797",
      "DOI": "10.1021/jp990471b",
      "volume": "103",
      "author": "Bianco",
      "year": "1999",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB4",
      "doi-asserted-by": "crossref",
      "first-page": "4030",
      "DOI": "10.1021/jp9932261",
      "volume": "104",
      "author": "McNamara",
      "year": "2000",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB5",
      "first-page": "259",
      "volume": "34",
      "author": "Kroes",
      "year": "1999",
      "journal-title": "Comments At. Mol. Phys."
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB6",
      "doi-asserted-by": "crossref",
      "first-page": "6259",
      "DOI": "10.1021/jp963251w",
      "volume": "101",
      "author": "Leu",
      "year": "1997",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB7",
      "doi-asserted-by": "crossref",
      "first-page": "552",
      "DOI": "10.1021/jp992252w",
      "volume": "104",
      "author": "Pursell",
      "year": "2000",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB8",
      "doi-asserted-by": "crossref",
      "first-page": "1620",
      "DOI": "10.1116/1.580307",
      "volume": "14",
      "author": "Banham",
      "year": "1996",
      "journal-title": "J. Vac. Sci. Technol. A"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB9",
      "doi-asserted-by": "crossref",
      "first-page": "9375",
      "DOI": "10.1021/jp983534j",
      "volume": "102",
      "author": "Uras",
      "year": "1998",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB10",
      "doi-asserted-by": "crossref",
      "first-page": "2755",
      "DOI": "10.1039/a701724c",
      "volume": "93",
      "author": "Donsig",
      "year": "1997",
      "journal-title": "J. Chem. Soc., Faraday Trans."
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB11",
      "series-title": "The Chemistry of the Atmosphere: Its Impact on Global Change",
      "first-page": "27",
      "author": "Molina",
      "year": "1994"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB12",
      "doi-asserted-by": "crossref",
      "first-page": "4631",
      "DOI": "10.1021/jp9843003",
      "volume": "103",
      "author": "Bacelo",
      "year": "1999",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB13",
      "doi-asserted-by": "crossref",
      "first-page": "973",
      "DOI": "10.1063/1.476640",
      "volume": "109",
      "author": "Re",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB14",
      "doi-asserted-by": "crossref",
      "first-page": "10464",
      "DOI": "10.1021/jp970173j",
      "volume": "101",
      "author": "Ando",
      "year": "1997",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB15",
      "doi-asserted-by": "crossref",
      "first-page": "331",
      "DOI": "10.1016/S0009-2614(00)01044-7",
      "volume": "329",
      "author": "Toubin",
      "year": "2000",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB16",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1016/S0009-2614(99)01227-0",
      "volume": "321",
      "author": "Casassa",
      "year": "2000",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB17",
      "doi-asserted-by": "crossref",
      "first-page": "5787",
      "DOI": "10.1021/jp0012698",
      "volume": "104",
      "author": "Svanberg",
      "year": "2000",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB18",
      "doi-asserted-by": "crossref",
      "first-page": "301",
      "DOI": "10.1039/a801721b",
      "volume": "110",
      "author": "Gertner",
      "year": "1998",
      "journal-title": "Faraday Discuss."
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB19",
      "doi-asserted-by": "crossref",
      "first-page": "309",
      "DOI": "10.1039/fd9950000309",
      "volume": "100",
      "author": "Robertson",
      "year": "1995",
      "journal-title": "Faraday Discuss."
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB20",
      "doi-asserted-by": "crossref",
      "first-page": "7037",
      "DOI": "10.1021/jp010817u",
      "volume": "105",
      "author": "Mantz",
      "year": "2001",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB21",
      "doi-asserted-by": "crossref",
      "first-page": "10733",
      "DOI": "10.1063/1.1323959",
      "volume": "113",
      "author": "Mantz",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB22",
      "doi-asserted-by": "crossref",
      "first-page": "2471",
      "DOI": "10.1103/PhysRevLett.55.2471",
      "volume": "55",
      "author": "Car",
      "year": "1985",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB23",
      "series-title": "Modern Methods and Algorithms of Quantum Chemistry",
      "first-page": "301",
      "author": "Marx",
      "year": "2000"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB24",
      "unstructured": "J. Hutter, A. Alavi, T. Deutsch, M. Bernasconi, St. Goedecker, D. Marx, M. Tuckerman, and M. Parrinello, CPMD version 3.0, Max-Planck Institut f\u00fcr Festk\u00f6rperforschung and IBM Zurich Research Laboratory, 1995\u20131999"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB25",
      "series-title": "Physics of Ice",
      "author": "Petrenko",
      "year": "1999"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB26",
      "doi-asserted-by": "crossref",
      "first-page": "3098",
      "DOI": "10.1103/PhysRevA.38.3098",
      "volume": "38",
      "author": "Becke",
      "year": "1988",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB27",
      "doi-asserted-by": "crossref",
      "first-page": "785",
      "DOI": "10.1103/PhysRevB.37.785",
      "volume": "37",
      "author": "Lee",
      "year": "1988",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB28",
      "doi-asserted-by": "crossref",
      "first-page": "1993",
      "DOI": "10.1103/PhysRevB.43.1993",
      "volume": "43",
      "author": "Troullier",
      "year": "1991",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB29",
      "doi-asserted-by": "crossref",
      "first-page": "1142",
      "DOI": "10.1063/1.471957",
      "volume": "105",
      "author": "Sprik",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB30",
      "series-title": "Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules",
      "author": "Huber",
      "year": "1979"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB31",
      "doi-asserted-by": "crossref",
      "first-page": "731",
      "DOI": "10.1063/1.555735",
      "volume": "14",
      "author": "Hotop",
      "year": "1985",
      "journal-title": "J. Phys. Chem. Ref. Data"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB32",
      "doi-asserted-by": "crossref",
      "first-page": "518",
      "DOI": "10.1002/bbpc.19981020335",
      "volume": "102",
      "author": "Bianco",
      "year": "1998",
      "journal-title": "Ber. Bunsenges. Phys. Chem."
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB33",
      "series-title": "Ice Physics",
      "author": "Hobbs",
      "year": "1974"
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB34",
      "doi-asserted-by": "crossref",
      "first-page": "6900",
      "DOI": "10.1021/j100079a002",
      "volume": "98",
      "author": "Schaff",
      "year": "1994",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "10.1016/S0009-2614(01)01103-4_BIB35",
      "doi-asserted-by": "crossref",
      "first-page": "1554",
      "DOI": "10.1103/PhysRevLett.86.1554",
      "volume": "86",
      "author": "Wei",
      "year": "2001",
      "journal-title": "Phys. Rev. Lett."
    }
  ],
  "container-title": "Chemical Physics Letters",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://api.elsevier.com/content/article/PII:S0009261401011034?httpAccept=text/xml",
      "content-type": "text/xml",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://api.elsevier.com/content/article/PII:S0009261401011034?httpAccept=text/plain",
      "content-type": "text/plain",
      "content-version": "vor",
      "intended-application": "text-mining"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2019,
        5,
        6
      ]
    ],
    "date-time": "2019-05-06T18:27:23Z",
    "timestamp": 1557167243000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://linkinghub.elsevier.com/retrieve/pii/S0009261401011034"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2001,
        11
      ]
    ]
  },
  "references-count": 35,
  "journal-issue": {
    "issue": "3-4",
    "published-print": {
      "date-parts": [
        [
          2001,
          11
        ]
      ]
    }
  },
  "alternative-id": [
    "S0009261401011034"
  ],
  "URL": "http://dx.doi.org/10.1016/S0009-2614(01)01103-4",
  "relation": {},
  "ISSN": [
    "0009-2614"
  ],
  "subject": [],
  "container-title-short": "Chemical Physics Letters",
  "published": {
    "date-parts": [
      [
        2001,
        11
      ]
    ]
  }
}