DOI: 10.1063/1.458943. Wave functions of helium clusters

10.1063/1.458943

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The ground and several l=0 breathing mode vibrational excited state wave functions of HeN clusters are determined for N=3–5, 20, 70, and 240, using the variational Monte Carlo method. These wave functions incorporate one-, two-, and three-particle correlation effects and give binding energies, density profiles, and vibrational excitation energies accurately. The larger clusters have liquid-like structure, characterized by a pair distribution function showing approximately two coordination shells. The smallest clusters (N=3, 4) have extensively delocalized structures, which on average are equilateral triangular and tetrahedral, respectively. The N=5 cluster has a totally symmetric average structure, which can only be described in terms of a quantum liquid. No molecular structure, whether rigid or floppy can be assigned in this case. The relative importance of various correlation effects in clusters of different sizes is analyzed and discussed. These wave functions are completely analytical and are convenient as importance functions in diffusion and Green’s function Monte Carlo calculations.

Bibliography

Rama Krishna, M. V., & Whaley, K. B. (1990). Wave functions of helium clusters. The Journal of Chemical Physics, 93(9), 6738â6751.

Authors 2

M. V. Rama Krishna (first)
K. B. Whaley (additional)

References 47 Referenced 93

{'key': '2024021010244287300_r1'}
10.1103/PhysRevLett.64.1126 / Phys. Rev. Lett. (1990)
10.1063/1.459525 / J. Chem. Phys. (1990)
10.1103/PhysRevLett.50.1676 / Phys. Rev. Lett. (1983)
10.1103/PhysRevB.34.4571 / Phys. Rev. B (1986)
{'key': '2024021010244287300_r6'}
{'key': '2024021010244287300_r7'}
10.1007/BF01437187 / Z. Phys. D (1990)
{'key': '2024021010244287300_r9', 'first-page': '439', 'volume': '4', 'year': '1957', 'journal-title': 'Sov. Phys. JETP'} / Sov. Phys. JETP (1957)
{'key': '2024021010244287300_r10'}
{'key': '2024021010244287300_r11', 'first-page': '895', 'volume': '4', 'year': '1990', 'journal-title': 'Modern Phys. Lett. B'} / Modern Phys. Lett. B (1990)
10.1063/1.452818 / J. Chem. Phys. (1987)
{'key': '2024021010244287300_r13'}
10.1007/BF00692450 / J. Low Temp. Phys. (1990)
{'key': '2024021010244287300_r14'}
10.1103/PhysRevB.26.6123 / Phys. Rev. B (1982)
{'key': '2024021010244287300_r16'}
10.1016/0031-9163(66)90610-X / Phys. Lett. (1966)
{'key': '2024021010244287300_r18'}
10.1103/PhysRevB.19.5634 / Phys. Rev. B (1979)
10.1103/PhysRevB.15.4238 / Phys. Rev. B (1977)
10.1103/PhysRevB.18.218 / Phys. Rev. B. (1978)
10.1103/PhysRev.102.1189 / Phys. Rev. (1956)
10.1016/0031-8914(40)90164-1 / Physica (1940)
10.1103/PhysRev.94.262 / Phys. Rev. (1954)
10.1080/00268978700101941 / Mol. Phys. (1987)
{'key': '2024021010244287300_r26'}
{'key': '2024021010244287300_r27'}
10.1063/1.443766 / J. Chem. Phys. (1982)
10.1103/PhysRevB.32.3341 / Phys. Rev. B (1985)
{'key': '2024021010244287300_r30'}
10.1080/00018737100101231 / Adv. Phys. (1971)
10.1103/PhysRevB.29.3899 / Phys. Rev. B (1984)
{'key': '2024021010244287300_r33', 'first-page': '75', 'volume': '70', 'year': '1988', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. (1988)
{'key': '2024021010244287300_r34'}
10.1021/j100296a009 / J. Phys. Chem. (1987)
10.1007/BF01436954 / Z. Phys. D (1988)
{'key': '2024021010244287300_r37'}
10.1103/PhysRevLett.60.1719 / Phys. Rev. Lett. (1988)
{'key': '2024021010244287300_r39', 'first-page': '5651', 'volume': '90', 'year': '1990', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1990)
10.1103/PhysRevLett.60.1970 / Phys. Rev. Lett. (1988)
10.1063/1.438429 / J. Chem. Phys. (1979)
10.1063/1.439252 / J. Chem. Phys. (1980)
10.1063/1.453870 / J. Chem. Phys. (1988)
10.1063/1.457086 / J. Chem. Phys. (1989)
10.1063/1.458451 / J. Chem. Phys. (1990)
10.1103/PhysRevLett.64.1899 / Phys. Rev. Lett. (1990)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:14 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 7:13 a.m.)
Indexed	1 month, 1 week ago (July 28, 2025, 5:33 p.m.)
Issued	34 years, 10 months ago (Nov. 1, 1990)
Published	34 years, 10 months ago (Nov. 1, 1990)
Published Print	34 years, 10 months ago (Nov. 1, 1990)

Funders 0

None

BibTeX

@article{Rama_Krishna_1990, title={Wave functions of helium clusters}, volume={93}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.458943}, DOI={10.1063/1.458943}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Rama Krishna, M. V. and Whaley, K. B.}, year={1990}, month=nov, pages={6738–6751} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        7,
        28
      ]
    ],
    "date-time": "2025-07-28T21:33:05Z",
    "timestamp": 1753738385904
  },
  "reference-count": 47,
  "publisher": "AIP Publishing",
  "issue": "9",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1990,
        11,
        1
      ]
    ]
  },
  "abstract": "<jats:p>The ground and several l=0 breathing mode vibrational excited state wave functions of HeN clusters are determined for N=3\u20135, 20, 70, and 240, using the variational Monte Carlo method. These wave functions incorporate one-, two-, and three-particle correlation effects and give binding energies, density profiles, and vibrational excitation energies accurately. The larger clusters have liquid-like structure, characterized by a pair distribution function showing approximately two coordination shells. The smallest clusters (N=3, 4) have extensively delocalized structures, which on average are equilateral triangular and tetrahedral, respectively. The N=5 cluster has a totally symmetric average structure, which can only be described in terms of a quantum liquid. No molecular structure, whether rigid or floppy can be assigned in this case. The relative importance of various correlation effects in clusters of different sizes is analyzed and discussed. These wave functions are completely analytical and are convenient as importance functions in diffusion and Green\u2019s function Monte Carlo calculations.</jats:p>",
  "DOI": "10.1063/1.458943",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T13:14:51Z",
    "timestamp": 1027689291000
  },
  "page": "6738-6751",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 93,
  "title": "Wave functions of helium clusters",
  "prefix": "10.1063",
  "volume": "93",
  "author": [
    {
      "given": "M. V.",
      "family": "Rama Krishna",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, The University of California, Berkeley, California 94720"
        }
      ]
    },
    {
      "given": "K. B.",
      "family": "Whaley",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, The University of California, Berkeley, California 94720"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021010244287300_r1"
    },
    {
      "key": "2024021010244287300_r2",
      "doi-asserted-by": "crossref",
      "first-page": "1126",
      "DOI": "10.1103/PhysRevLett.64.1126",
      "volume": "64",
      "year": "1990",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021010244287300_r3",
      "doi-asserted-by": "crossref",
      "first-page": "746",
      "DOI": "10.1063/1.459525",
      "volume": "93",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021010244287300_r4",
      "doi-asserted-by": "crossref",
      "first-page": "1676",
      "DOI": "10.1103/PhysRevLett.50.1676",
      "volume": "50",
      "year": "1983",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021010244287300_r5",
      "doi-asserted-by": "crossref",
      "first-page": "4571",
      "DOI": "10.1103/PhysRevB.34.4571",
      "volume": "34",
      "year": "1986",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021010244287300_r6"
    },
    {
      "key": "2024021010244287300_r7"
    },
    {
      "key": "2024021010244287300_r8",
      "doi-asserted-by": "crossref",
      "first-page": "257",
      "DOI": "10.1007/BF01437187",
      "volume": "15",
      "year": "1990",
      "journal-title": "Z. Phys. D"
    },
    {
      "key": "2024021010244287300_r9",
      "first-page": "439",
      "volume": "4",
      "year": "1957",
      "journal-title": "Sov. Phys. JETP"
    },
    {
      "key": "2024021010244287300_r10"
    },
    {
      "key": "2024021010244287300_r11",
      "first-page": "895",
      "volume": "4",
      "year": "1990",
      "journal-title": "Modern Phys. Lett. B"
    },
    {
      "key": "2024021010244287300_r12",
      "doi-asserted-by": "crossref",
      "first-page": "5021",
      "DOI": "10.1063/1.452818",
      "volume": "87",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021010244287300_r13"
    },
    {
      "key": "2024021010244287300_r13a",
      "doi-asserted-by": "crossref",
      "first-page": "135",
      "DOI": "10.1007/BF00692450",
      "volume": "79",
      "year": "1990",
      "journal-title": "J. Low Temp. Phys."
    },
    {
      "key": "2024021010244287300_r14"
    },
    {
      "key": "2024021010244287300_r15",
      "doi-asserted-by": "crossref",
      "first-page": "6123",
      "DOI": "10.1103/PhysRevB.26.6123",
      "volume": "26",
      "year": "1982",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021010244287300_r16"
    },
    {
      "key": "2024021010244287300_r17",
      "doi-asserted-by": "crossref",
      "first-page": "276",
      "DOI": "10.1016/0031-9163(66)90610-X",
      "volume": "22",
      "year": "1966",
      "journal-title": "Phys. Lett."
    },
    {
      "key": "2024021010244287300_r18"
    },
    {
      "key": "2024021010244287300_r19",
      "doi-asserted-by": "crossref",
      "first-page": "5634",
      "DOI": "10.1103/PhysRevB.19.5634",
      "volume": "19",
      "year": "1979",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021010244287300_r20",
      "doi-asserted-by": "crossref",
      "first-page": "4238",
      "DOI": "10.1103/PhysRevB.15.4238",
      "volume": "15",
      "year": "1977",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021010244287300_r21",
      "doi-asserted-by": "crossref",
      "first-page": "218",
      "DOI": "10.1103/PhysRevB.18.218",
      "volume": "18",
      "year": "1978",
      "journal-title": "Phys. Rev. B."
    },
    {
      "key": "2024021010244287300_r22",
      "doi-asserted-by": "crossref",
      "first-page": "1189",
      "DOI": "10.1103/PhysRev.102.1189",
      "volume": "102",
      "year": "1956",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024021010244287300_r23",
      "doi-asserted-by": "crossref",
      "first-page": "860",
      "DOI": "10.1016/0031-8914(40)90164-1",
      "volume": "7",
      "year": "1940",
      "journal-title": "Physica"
    },
    {
      "key": "2024021010244287300_r24",
      "doi-asserted-by": "crossref",
      "first-page": "262",
      "DOI": "10.1103/PhysRev.94.262",
      "volume": "94",
      "year": "1954",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024021010244287300_r25",
      "doi-asserted-by": "crossref",
      "first-page": "1487",
      "DOI": "10.1080/00268978700101941",
      "volume": "61",
      "year": "1987",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021010244287300_r26"
    },
    {
      "key": "2024021010244287300_r27"
    },
    {
      "key": "2024021010244287300_r28",
      "doi-asserted-by": "crossref",
      "first-page": "5593",
      "DOI": "10.1063/1.443766",
      "volume": "77",
      "year": "1982",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021010244287300_r29",
      "doi-asserted-by": "crossref",
      "first-page": "3341",
      "DOI": "10.1103/PhysRevB.32.3341",
      "volume": "32",
      "year": "1985",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021010244287300_r30"
    },
    {
      "key": "2024021010244287300_r31",
      "doi-asserted-by": "crossref",
      "first-page": "161",
      "DOI": "10.1080/00018737100101231",
      "volume": "20",
      "year": "1971",
      "journal-title": "Adv. Phys."
    },
    {
      "key": "2024021010244287300_r32",
      "doi-asserted-by": "crossref",
      "first-page": "3899",
      "DOI": "10.1103/PhysRevB.29.3899",
      "volume": "29",
      "year": "1984",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021010244287300_r33",
      "first-page": "75",
      "volume": "70",
      "year": "1988",
      "journal-title": "Adv. Chem. Phys."
    },
    {
      "key": "2024021010244287300_r34"
    },
    {
      "key": "2024021010244287300_r35",
      "doi-asserted-by": "crossref",
      "first-page": "3141",
      "DOI": "10.1021/j100296a009",
      "volume": "91",
      "year": "1987",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021010244287300_r36",
      "doi-asserted-by": "crossref",
      "first-page": "295",
      "DOI": "10.1007/BF01436954",
      "volume": "8",
      "year": "1988",
      "journal-title": "Z. Phys. D"
    },
    {
      "key": "2024021010244287300_r37"
    },
    {
      "key": "2024021010244287300_r38",
      "doi-asserted-by": "crossref",
      "first-page": "1719",
      "DOI": "10.1103/PhysRevLett.60.1719",
      "volume": "60",
      "year": "1988",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021010244287300_r39",
      "first-page": "5651",
      "volume": "90",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021010244287300_r40",
      "doi-asserted-by": "crossref",
      "first-page": "1970",
      "DOI": "10.1103/PhysRevLett.60.1970",
      "volume": "60",
      "year": "1988",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021010244287300_r41",
      "doi-asserted-by": "crossref",
      "first-page": "1292",
      "DOI": "10.1063/1.438429",
      "volume": "71",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021010244287300_r41a",
      "doi-asserted-by": "crossref",
      "first-page": "1109",
      "DOI": "10.1063/1.439252",
      "volume": "72",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021010244287300_r41b",
      "doi-asserted-by": "crossref",
      "first-page": "3709",
      "DOI": "10.1063/1.453870",
      "volume": "88",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021010244287300_r41c",
      "doi-asserted-by": "crossref",
      "first-page": "1813",
      "DOI": "10.1063/1.457086",
      "volume": "91",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021010244287300_r41d",
      "doi-asserted-by": "crossref",
      "first-page": "496",
      "DOI": "10.1063/1.458451",
      "volume": "92",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021010244287300_r42",
      "doi-asserted-by": "crossref",
      "first-page": "1899",
      "DOI": "10.1103/PhysRevLett.64.1899",
      "volume": "64",
      "year": "1990",
      "journal-title": "Phys. Rev. Lett."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/93/9/6738/18988998/6738_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/93/9/6738/18988998/6738_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T12:13:43Z",
    "timestamp": 1707567223000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/93/9/6738/972601/Wave-functions-of-helium-clustersWave-functions-of"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1990,
        11,
        1
      ]
    ]
  },
  "references-count": 47,
  "journal-issue": {
    "issue": "9",
    "published-print": {
      "date-parts": [
        [
          1990,
          11,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.458943",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1990,
        11,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1990,
        11,
        1
      ]
    ]
  }
}