DOI: 10.1002/bbpc.19830870212. On the Orientational Structure and Dielectric Properties of Water. A Comparison of ST2 and MCY Potential

On the Orientational Structure and Dielectric Properties of Water. A Comparison of ST2 and MCY Potential

10.1002/bbpc.19830870212

Crossref journal-article

Wiley

Berichte der Bunsengesellschaft für physikalische Chemie (311)

Abstract

AbstractMolecular dynamics simulations involving 500 and 1000 molecules are reported for the ST2 [7] and MCY [8] potential. The thermodynamic state corresponds to a density of ρ = 1 gcm−3 and a temperature around T = 400 K. Although traditionally used, atom‐atom correlation functions are found to be inappropriate for a detailed discussion of the orientational structure. Therefore the complete analysis is based on the full angle‐dependent pair correlation function g(R, Ω1, Ω2, Ω12). In the case of MCY considerable distortion of the ideal tetrahedral picture is observed. Although a collective property, the Kirkwood g‐factor turns out to be a sensitive probe of the input potentials and differs by a factor of 3 as a consequence of the angle‐dependent short‐range forces of the MCY potential. The mutual consistence of local and asymptotic dielectric properties is carefully examined. Thus a unique dielectric constant of ϵMCY = 30 ± 5 is derived. Possible refinements of the MCY potential are discussed in order to bring the computed ϵMCY closer to the experimental value ϵexp = 51.

Bibliography

Steinhauser, O. (1983). On the Orientational Structure and Dielectric Properties of Water. A Comparison of ST2 and MCY Potential. Berichte Der Bunsengesellschaft FÃ¼r Physikalische Chemie, 87(2), 128â142. Portico.

Authors 1

Othmar Steinhauser (first)

References 49 Referenced 26

{'key': 'e_1_2_1_2_2', 'volume-title': 'Water: A Comprehensive Treatise', 'author': 'Franks F.', 'year': '1972'} / Water: A Comprehensive Treatise by Franks F. (1972)
10.1063/1.1681868
10.1080/00268977900101621
10.1016/0009-2614(69)80119-3
10.1063/1.1676585
10.1063/1.442717
10.1063/1.1681229
10.1063/1.432402
10.1080/00268977700101871
10.1063/1.1750343
{'key': 'e_1_2_1_12_2', 'volume-title': 'Theory of Dielectrics', 'author': 'Fröhlich H.', 'year': '1949'} / Theory of Dielectrics by Fröhlich H. (1949)
{'key': 'e_1_2_1_13_2', 'volume-title': 'The Structure and Properties of Water', 'author': 'Eisenberg D.', 'year': '1969'} / The Structure and Properties of Water by Eisenberg D. (1969)
10.1021/ja01315a102
10.1063/1.1749327
10.1107/S0365110X5700016X
10.1063/1.1679535
10.1016/0301-0104(79)85200-3
10.1063/1.1678874
10.1038/293447a0
10.1080/00268978000100361
10.1016/0031-8914(74)90155-4
10.1063/1.439429
M.Neumann preprint1982.
{'key': 'e_1_2_1_25_2', 'first-page': '100', 'volume': '36', 'author': 'Debye P.', 'year': '1935', 'journal-title': 'Phys. Z.'} / Phys. Z. by Debye P. (1935)
10.1016/0378-4371(80)90058-8
10.1098/rspa.1956.0216
10.1002/bbpc.19820860416
10.1080/00268977300102101
10.1080/00268977900101751
10.1080/00268978100100701
10.1080/00268978200100281
10.1098/rspa.1980.0135
10.1016/0301-0104(81)80033-X
10.1016/0009-2614(81)85244-X
10.1080/00268977400102381
10.1016/0021-9991(77)90098-5
10.1002/bbpc.19810850111
10.1063/1.1676864
10.1080/00268977800101541
{'key': 'e_1_2_1_41_2', 'volume-title': 'Angular Momentum', 'author': 'Brink D. M.', 'year': '1962'} / Angular Momentum by Brink D. M. (1962)
10.1515/9781400884186
10.1098/rspa.1966.0105
10.1021/j100395a006
10.1063/1.1723823
10.1080/00268978200101611
10.1098/rspa.1951.0024
10.1080/00268977700102361
10.1080/00268978100102761
O.Steinhauser submitted to Chem. Phys.

Dates

Type	When
Created	13 years, 1 month ago (July 30, 2012, 1:20 p.m.)
Deposited	1 year, 10 months ago (Oct. 20, 2023, 5:42 a.m.)
Indexed	1 month, 3 weeks ago (July 4, 2025, 8:26 a.m.)
Issued	42 years, 6 months ago (Feb. 1, 1983)
Published	42 years, 6 months ago (Feb. 1, 1983)
Published Online	15 years, 3 months ago (May 6, 2010)
Published Print	42 years, 6 months ago (Feb. 1, 1983)

Funders 0

None

BibTeX

@article{Steinhauser_1983, title={On the Orientational Structure and Dielectric Properties of Water. A Comparison of ST2 and MCY Potential}, volume={87}, ISSN={0005-9021}, url={http://dx.doi.org/10.1002/bbpc.19830870212}, DOI={10.1002/bbpc.19830870212}, number={2}, journal={Berichte der Bunsengesellschaft für physikalische Chemie}, publisher={Wiley}, author={Steinhauser, Othmar}, year={1983}, month=feb, pages={128–142} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        7,
        4
      ]
    ],
    "date-time": "2025-07-04T12:26:13Z",
    "timestamp": 1751631973959
  },
  "reference-count": 49,
  "publisher": "Wiley",
  "issue": "2",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2010,
            5,
            6
          ]
        ],
        "date-time": "2010-05-06T00:00:00Z",
        "timestamp": 1273104000000
      },
      "content-version": "vor",
      "delay-in-days": 9956,
      "URL": "http://onlinelibrary.wiley.com/termsAndConditions#vor"
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        1983,
        2
      ]
    ]
  },
  "abstract": "<jats:title>Abstract</jats:title><jats:p>Molecular dynamics simulations involving 500 and 1000 molecules are reported for the ST2 [7] and MCY [8] potential. The thermodynamic state corresponds to a density of \u03c1 = 1 gcm<jats:sup>\u22123</jats:sup> and a temperature around <jats:italic>T</jats:italic> = 400 K. Although traditionally used, atom\u2010atom correlation functions are found to be inappropriate for a detailed discussion of the orientational structure. Therefore the complete analysis is based on the full angle\u2010dependent pair correlation function <jats:italic>g</jats:italic>(<jats:italic>R</jats:italic>, <jats:italic>\u03a9</jats:italic><jats:sub>1</jats:sub>, <jats:italic>\u03a9</jats:italic><jats:sub>2</jats:sub>, <jats:italic>\u03a9</jats:italic><jats:sub>12</jats:sub>). In the case of MCY considerable distortion of the ideal tetrahedral picture is observed. Although a collective property, the Kirkwood <jats:italic>g</jats:italic>\u2010factor turns out to be a sensitive probe of the input potentials and differs by a factor of 3 as a consequence of the angle\u2010dependent short\u2010range forces of the MCY potential. The mutual consistence of local and asymptotic dielectric properties is carefully examined. Thus a unique dielectric constant of \u03f5<jats:sub>MCY</jats:sub> = 30 \u00b1 5 is derived. Possible refinements of the MCY potential are discussed in order to bring the computed \u03f5<jats:sub>MCY</jats:sub> closer to the experimental value \u03f5<jats:sub>exp</jats:sub> = 51.</jats:p>",
  "DOI": "10.1002/bbpc.19830870212",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2012,
        7,
        30
      ]
    ],
    "date-time": "2012-07-30T17:20:00Z",
    "timestamp": 1343668800000
  },
  "page": "128-142",
  "source": "Crossref",
  "is-referenced-by-count": 26,
  "title": "On the Orientational Structure and Dielectric Properties of Water. A Comparison of ST2 and MCY Potential",
  "prefix": "10.1002",
  "volume": "87",
  "author": [
    {
      "given": "Othmar",
      "family": "Steinhauser",
      "sequence": "first",
      "affiliation": []
    }
  ],
  "member": "311",
  "published-online": {
    "date-parts": [
      [
        2010,
        5,
        6
      ]
    ]
  },
  "reference": [
    {
      "key": "e_1_2_1_2_2",
      "volume-title": "Water: A Comprehensive Treatise",
      "author": "Franks F.",
      "year": "1972"
    },
    {
      "key": "e_1_2_1_3_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1681868"
    },
    {
      "key": "e_1_2_1_4_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1080/00268977900101621"
    },
    {
      "key": "e_1_2_1_5_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0009-2614(69)80119-3"
    },
    {
      "key": "e_1_2_1_6_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1676585"
    },
    {
      "key": "e_1_2_1_7_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.442717"
    },
    {
      "key": "e_1_2_1_8_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1681229"
    },
    {
      "key": "e_1_2_1_9_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.432402"
    },
    {
      "key": "e_1_2_1_10_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1080/00268977700101871"
    },
    {
      "key": "e_1_2_1_11_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1750343"
    },
    {
      "key": "e_1_2_1_12_2",
      "volume-title": "Theory of Dielectrics",
      "author": "Fr\u00f6hlich H.",
      "year": "1949"
    },
    {
      "key": "e_1_2_1_13_2",
      "volume-title": "The Structure and Properties of Water",
      "author": "Eisenberg D.",
      "year": "1969"
    },
    {
      "key": "e_1_2_1_14_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja01315a102"
    },
    {
      "key": "e_1_2_1_15_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1749327"
    },
    {
      "key": "e_1_2_1_16_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1107/S0365110X5700016X"
    },
    {
      "key": "e_1_2_1_17_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1679535"
    },
    {
      "key": "e_1_2_1_18_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0301-0104(79)85200-3"
    },
    {
      "key": "e_1_2_1_19_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1678874"
    },
    {
      "key": "e_1_2_1_20_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/293447a0"
    },
    {
      "key": "e_1_2_1_21_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1080/00268978000100361"
    },
    {
      "key": "e_1_2_1_22_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0031-8914(74)90155-4"
    },
    {
      "key": "e_1_2_1_23_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.439429"
    },
    {
      "key": "e_1_2_1_24_2",
      "unstructured": "M.Neumann preprint1982."
    },
    {
      "key": "e_1_2_1_25_2",
      "first-page": "100",
      "volume": "36",
      "author": "Debye P.",
      "year": "1935",
      "journal-title": "Phys. Z."
    },
    {
      "key": "e_1_2_1_26_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0378-4371(80)90058-8"
    },
    {
      "key": "e_1_2_1_27_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1098/rspa.1956.0216"
    },
    {
      "key": "e_1_2_1_28_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/bbpc.19820860416"
    },
    {
      "key": "e_1_2_1_29_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1080/00268977300102101"
    },
    {
      "key": "e_1_2_1_30_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1080/00268977900101751"
    },
    {
      "key": "e_1_2_1_31_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1080/00268978100100701"
    },
    {
      "key": "e_1_2_1_32_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1080/00268978200100281"
    },
    {
      "key": "e_1_2_1_33_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1098/rspa.1980.0135"
    },
    {
      "key": "e_1_2_1_34_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0301-0104(81)80033-X"
    },
    {
      "key": "e_1_2_1_35_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0009-2614(81)85244-X"
    },
    {
      "key": "e_1_2_1_36_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1080/00268977400102381"
    },
    {
      "key": "e_1_2_1_37_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0021-9991(77)90098-5"
    },
    {
      "key": "e_1_2_1_38_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/bbpc.19810850111"
    },
    {
      "key": "e_1_2_1_39_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1676864"
    },
    {
      "key": "e_1_2_1_40_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1080/00268977800101541"
    },
    {
      "key": "e_1_2_1_41_2",
      "volume-title": "Angular Momentum",
      "author": "Brink D. M.",
      "year": "1962"
    },
    {
      "key": "e_1_2_1_42_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1515/9781400884186"
    },
    {
      "key": "e_1_2_1_43_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1098/rspa.1966.0105"
    },
    {
      "key": "e_1_2_1_44_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/j100395a006"
    },
    {
      "key": "e_1_2_1_45_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1723823"
    },
    {
      "key": "e_1_2_1_46_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1080/00268978200101611"
    },
    {
      "key": "e_1_2_1_47_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1098/rspa.1951.0024"
    },
    {
      "key": "e_1_2_1_48_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1080/00268977700102361"
    },
    {
      "key": "e_1_2_1_49_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1080/00268978100102761"
    },
    {
      "key": "e_1_2_1_50_2",
      "unstructured": "O.Steinhauser submitted to Chem. Phys."
    }
  ],
  "container-title": "Berichte der Bunsengesellschaft f\u00fcr physikalische Chemie",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fbbpc.19830870212",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://onlinelibrary.wiley.com/doi/pdf/10.1002/bbpc.19830870212",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        10,
        20
      ]
    ],
    "date-time": "2023-10-20T09:42:46Z",
    "timestamp": 1697794966000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://onlinelibrary.wiley.com/doi/10.1002/bbpc.19830870212"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1983,
        2
      ]
    ]
  },
  "references-count": 49,
  "journal-issue": {
    "issue": "2",
    "published-print": {
      "date-parts": [
        [
          1983,
          2
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1002/bbpc.19830870212"
  ],
  "URL": "http://dx.doi.org/10.1002/bbpc.19830870212",
  "relation": {},
  "ISSN": [
    "0005-9021",
    "0005-9021"
  ],
  "subject": [],
  "container-title-short": "Ber Bunsenges Phys Chem",
  "published": {
    "date-parts": [
      [
        1983,
        2
      ]
    ]
  }
}