DOI: 10.1063/1.1678470. Density Expansions for Effective Pair Potentials

Density Expansions for Effective Pair Potentials

10.1063/1.1678470

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The leading density dependence for the variationally defined effective pair potential v is derived, using van Kampen's product technique to evaluate the multidimensional configuration integrals that arise. This function v is compared in that density order to two other effective pair potentials that have been proposed, and it is shown to be the only one that simultaneously reduces both free energy and pair correlation errors to quadratic order in the magnitude of triplet nonadditivity. The signs of density shifts in v at low temperature are analyzed for noble gases and for water in various configurations, and a reasonable arbitrary-density approximation to v is suggested that may have utility in simulation of liquids by rapid electronic computer.

Bibliography

Stillinger, F. H. (1972). Density Expansions for Effective Pair Potentials. The Journal of Chemical Physics, 57(4), 1780â1787.

Authors 1

Frank H. Stillinger (first)

References 30 Referenced 23

{'key': '2024020909230420900_r1'}
{'key': '2024020909230420900_r2'}
10.1063/1.1667938 / J. Chem. Phys. (1968)
10.1103/PhysRev.136.A405 / Phys. Rev. (1964)
10.1063/1.1776947 / J. Chem. Phys. (1963)
10.1016/0009-2614(67)80012-5 / Chem. Phys. Letters (1967)
{'key': '2024020909230420900_r7', 'first-page': '283', 'volume': '12', 'year': '1967', 'journal-title': 'Advan. Chem. Phys.'} / Advan. Chem. Phys. (1967)
10.1063/1.1670264 / J. Chem. Phys. (1968)
{'key': '2024020909230420900_r9'}
10.1080/00268976700100661 / Mol. Phys. (1967)
10.1080/00268976700100671 / Mol. Phys. (1967)
10.1080/00268977000100661 / Mol. Phys. (1970)
10.1080/00268977100101431 / Mol. Phys. (1971)
{'key': '2024020909230420900_r14'}
10.1021/j100715a001 / J. Phys. Chem. (1970)
{'key': '2024020909230420900_r16'}
10.1063/1.1676585 / J. Chem. Phys. (1971)
10.1016/0031-8914(61)90097-0 / Physica (1961)
{'key': '2024020909230420900_r19'}
{'key': '2024020909230420900_r20'}
{'key': '2024020909230420900_r21'}
{'key': '2024020909230420900_r22'}
{'key': '2024020909230420900_r23'}
10.1063/1.1723844 / J. Chem. Phys. (1943)
{'key': '2024020909230420900_r24a', 'first-page': '143', 'volume': '12', 'year': '1967', 'journal-title': 'Advan. Chem. Phys.'} / Advan. Chem. Phys. (1967)
10.1016/0009-2614(69)85004-9 / Chem. Phys. Letters (1969)
10.1016/0009-2614(70)87052-X / Chem. Phys. Letters (1970)
10.1063/1.1673723 / J. Chem. Phys. (1970)
10.1063/1.1673986 / J. Chem. Phys. (1970)
{'key': '2024020909230420900_r29'}

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, 5:23 a.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 7:37 p.m.)
Issued	53 years ago (Aug. 15, 1972)
Published	53 years ago (Aug. 15, 1972)
Published Print	53 years ago (Aug. 15, 1972)

Funders 0

None

BibTeX

@article{Stillinger_1972, title={Density Expansions for Effective Pair Potentials}, volume={57}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1678470}, DOI={10.1063/1.1678470}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Stillinger, Frank H.}, year={1972}, month=aug, pages={1780–1787} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T00:37:12Z",
    "timestamp": 1707525432362
  },
  "reference-count": 30,
  "publisher": "AIP Publishing",
  "issue": "4",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1972,
        8,
        15
      ]
    ]
  },
  "abstract": "<jats:p>The leading density dependence for the variationally defined effective pair potential v is derived, using van Kampen's product technique to evaluate the multidimensional configuration integrals that arise. This function v is compared in that density order to two other effective pair potentials that have been proposed, and it is shown to be the only one that simultaneously reduces both free energy and pair correlation errors to quadratic order in the magnitude of triplet nonadditivity. The signs of density shifts in v at low temperature are analyzed for noble gases and for water in various configurations, and a reasonable arbitrary-density approximation to v is suggested that may have utility in simulation of liquids by rapid electronic computer.</jats:p>",
  "DOI": "10.1063/1.1678470",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2004,
        2,
        6
      ]
    ],
    "date-time": "2004-02-06T21:02:35Z",
    "timestamp": 1076101355000
  },
  "page": "1780-1787",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 23,
  "title": "Density Expansions for Effective Pair Potentials",
  "prefix": "10.1063",
  "volume": "57",
  "author": [
    {
      "given": "Frank H.",
      "family": "Stillinger",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Bell Telephone Laboratories, Incorporated, Murray Hill, New Jersey 07974"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020909230420900_r1"
    },
    {
      "key": "2024020909230420900_r2"
    },
    {
      "key": "2024020909230420900_r3",
      "doi-asserted-by": "crossref",
      "first-page": "415",
      "DOI": "10.1063/1.1667938",
      "volume": "48",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020909230420900_r4",
      "doi-asserted-by": "crossref",
      "first-page": "A405",
      "DOI": "10.1103/PhysRev.136.A405",
      "volume": "136",
      "year": "1964",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024020909230420900_r5",
      "doi-asserted-by": "crossref",
      "first-page": "1730",
      "DOI": "10.1063/1.1776947",
      "volume": "38",
      "year": "1963",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020909230420900_r6",
      "doi-asserted-by": "crossref",
      "first-page": "340",
      "DOI": "10.1016/0009-2614(67)80012-5",
      "volume": "1",
      "year": "1967",
      "journal-title": "Chem. Phys. Letters"
    },
    {
      "key": "2024020909230420900_r7",
      "first-page": "283",
      "volume": "12",
      "year": "1967",
      "journal-title": "Advan. Chem. Phys."
    },
    {
      "key": "2024020909230420900_r8",
      "doi-asserted-by": "crossref",
      "first-page": "996",
      "DOI": "10.1063/1.1670264",
      "volume": "49",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020909230420900_r9"
    },
    {
      "key": "2024020909230420900_r10",
      "doi-asserted-by": "crossref",
      "first-page": "505",
      "DOI": "10.1080/00268976700100661",
      "volume": "12",
      "year": "1967",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020909230420900_r11",
      "doi-asserted-by": "crossref",
      "first-page": "513",
      "DOI": "10.1080/00268976700100671",
      "volume": "12",
      "year": "1967",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020909230420900_r12",
      "doi-asserted-by": "crossref",
      "first-page": "589",
      "DOI": "10.1080/00268977000100661",
      "volume": "18",
      "year": "1970",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020909230420900_r13",
      "doi-asserted-by": "crossref",
      "first-page": "299",
      "DOI": "10.1080/00268977100101431",
      "volume": "21",
      "year": "1971",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020909230420900_r14"
    },
    {
      "key": "2024020909230420900_r15",
      "doi-asserted-by": "crossref",
      "first-page": "3677",
      "DOI": "10.1021/j100715a001",
      "volume": "74",
      "year": "1970",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020909230420900_r16"
    },
    {
      "key": "2024020909230420900_r17",
      "doi-asserted-by": "crossref",
      "first-page": "3336",
      "DOI": "10.1063/1.1676585",
      "volume": "55",
      "year": "1971",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020909230420900_r18",
      "doi-asserted-by": "crossref",
      "first-page": "783",
      "DOI": "10.1016/0031-8914(61)90097-0",
      "volume": "27",
      "year": "1961",
      "journal-title": "Physica"
    },
    {
      "key": "2024020909230420900_r19"
    },
    {
      "key": "2024020909230420900_r20"
    },
    {
      "key": "2024020909230420900_r21"
    },
    {
      "key": "2024020909230420900_r22"
    },
    {
      "key": "2024020909230420900_r23"
    },
    {
      "key": "2024020909230420900_r24",
      "doi-asserted-by": "crossref",
      "first-page": "299",
      "DOI": "10.1063/1.1723844",
      "volume": "11",
      "year": "1943",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020909230420900_r24a",
      "first-page": "143",
      "volume": "12",
      "year": "1967",
      "journal-title": "Advan. Chem. Phys."
    },
    {
      "key": "2024020909230420900_r25",
      "doi-asserted-by": "crossref",
      "first-page": "426",
      "DOI": "10.1016/0009-2614(69)85004-9",
      "volume": "4",
      "year": "1969",
      "journal-title": "Chem. Phys. Letters"
    },
    {
      "key": "2024020909230420900_r26",
      "doi-asserted-by": "crossref",
      "first-page": "527",
      "DOI": "10.1016/0009-2614(70)87052-X",
      "volume": "4",
      "year": "1970",
      "journal-title": "Chem. Phys. Letters"
    },
    {
      "key": "2024020909230420900_r27",
      "doi-asserted-by": "crossref",
      "first-page": "4858",
      "DOI": "10.1063/1.1673723",
      "volume": "52",
      "year": "1970",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020909230420900_r28",
      "doi-asserted-by": "crossref",
      "first-page": "4544",
      "DOI": "10.1063/1.1673986",
      "volume": "53",
      "year": "1970",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020909230420900_r29"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/57/4/1780/18880685/1780_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/57/4/1780/18880685/1780_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        9
      ]
    ],
    "date-time": "2024-02-09T10:23:11Z",
    "timestamp": 1707474191000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/57/4/1780/70769/Density-Expansions-for-Effective-Pair-Potentials"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1972,
        8,
        15
      ]
    ]
  },
  "references-count": 30,
  "journal-issue": {
    "issue": "4",
    "published-print": {
      "date-parts": [
        [
          1972,
          8,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.1678470",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1972,
        8,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1972,
        8,
        15
      ]
    ]
  }
}