DOI: 10.1063/1.457824. N2 excitations below 15 eV by the multireference coupled-cluster method

N2 excitations below 15 eV by the multireference coupled-cluster method

10.1063/1.457824

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The multireference coupled-cluster method with singles and doubles is applied to the vertical excitations of N2 at R=2.074 bohr. Both valence- and Rydberg-type excitations are calculated, using an appropriate basis and rather large model spaces. Thirty-five excitations below 15 eV are reported and classified. Sixteen energies could be compared with experiment, and the average error was 0.13 eV. Good ionization potentials are also obtained.

Bibliography

Ben-Shlomo, S. B., & Kaldor, U. (1990). N2 excitations below 15 eV by the multireference coupled-cluster method. The Journal of Chemical Physics, 92(6), 3680â3682.

Authors 2

Sigalit Berkovic Ben-Shlomo (first)
Uzi Kaldor (additional)

References 21 Referenced 73

10.1016/0009-2614(86)80142-7 / Chem. Phys. Lett. (1986)
{'key': '2024021009343190600_r2', 'first-page': '445', 'volume': '20', 'year': '1986', 'journal-title': 'Int. J. Quantum Chem. Symp.'} / Int. J. Quantum Chem. Symp. (1986)
10.1063/1.453592 / J. Chem. Phys. (1987)
{'key': '2024021009343190600_r4'}
10.1016/0009-2614(87)80218-X / Chem. Phys. Lett. (1987)
10.1063/1.453795 / J. Chem. Phys. (1988)
10.1063/1.455873 / J. Chem. Phys. (1989)
10.1088/0031-8949/32/4/009 / Phys. Scr. (1985)
10.1016/0009-2614(86)80361-X / Chem. Phys. Lett. (1986)
10.1063/1.438955 / J. Chem. Phys. (1980)
10.1063/1.447079 / J. Chem. Phys. (1984)
10.1103/PhysRevA.38.6013 / Phys. Rev. (1988)
{'key': '2024021009343190600_r12'}
10.1016/0022-4073(65)90072-5 / J. Quant. Spectrosc. Radiat. Transfer (1965)
10.1063/1.555546 / J. Phys. Chem. Ref. Data (1977)
10.1063/1.446166 / J. Chem. Phys. (1983)
10.1016/0301-0104(85)87039-7 / Chem. Phys. (1985)
{'key': '2024021009343190600_r17', 'first-page': '201', 'volume': '69', 'year': '1987', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. (1987)
10.1016/0301-0104(89)80061-8 / Chem. Phys. (1989)
10.1063/1.447942 / J. Chem. Phys. (1984)
10.1016/0301-0104(78)85076-9 / Chem. Phys. (1978)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:12 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 6:22 a.m.)
Indexed	4 weeks, 2 days ago (Aug. 6, 2025, 9:25 a.m.)
Issued	35 years, 5 months ago (March 15, 1990)
Published	35 years, 5 months ago (March 15, 1990)
Published Print	35 years, 5 months ago (March 15, 1990)

Funders 0

None

BibTeX

@article{Ben_Shlomo_1990, title={N2 excitations below 15 eV by the multireference coupled-cluster method}, volume={92}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.457824}, DOI={10.1063/1.457824}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ben-Shlomo, Sigalit Berkovic and Kaldor, Uzi}, year={1990}, month=mar, pages={3680–3682} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        6
      ]
    ],
    "date-time": "2025-08-06T13:25:17Z",
    "timestamp": 1754486717100
  },
  "reference-count": 21,
  "publisher": "AIP Publishing",
  "issue": "6",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1990,
        3,
        15
      ]
    ]
  },
  "abstract": "<jats:p>The multireference coupled-cluster method with singles and doubles is applied to the vertical excitations of N2 at R=2.074 bohr. Both valence- and Rydberg-type excitations are calculated, using an appropriate basis and rather large model spaces. Thirty-five excitations below 15 eV are reported and classified. Sixteen energies could be compared with experiment, and the average error was 0.13 eV. Good ionization potentials are also obtained.</jats:p>",
  "DOI": "10.1063/1.457824",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T13:12:26Z",
    "timestamp": 1027689146000
  },
  "page": "3680-3682",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 73,
  "title": "N2 excitations below 15 eV by the multireference coupled-cluster method",
  "prefix": "10.1063",
  "volume": "92",
  "author": [
    {
      "given": "Sigalit Berkovic",
      "family": "Ben-Shlomo",
      "sequence": "first",
      "affiliation": [
        {
          "name": "School of Chemistry, Sackler Faculty of Exact Sciences, Tel Aviv University, 69 978 Tel Aviv, Israel"
        }
      ]
    },
    {
      "given": "Uzi",
      "family": "Kaldor",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "School of Chemistry, Sackler Faculty of Exact Sciences, Tel Aviv University, 69 978 Tel Aviv, Israel"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021009343190600_r1",
      "doi-asserted-by": "crossref",
      "first-page": "45",
      "DOI": "10.1016/0009-2614(86)80142-7",
      "volume": "128",
      "year": "1986",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021009343190600_r2",
      "first-page": "445",
      "volume": "20",
      "year": "1986",
      "journal-title": "Int. J. Quantum Chem. Symp."
    },
    {
      "key": "2024021009343190600_r3",
      "doi-asserted-by": "crossref",
      "first-page": "467",
      "DOI": "10.1063/1.453592",
      "volume": "87",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009343190600_r4"
    },
    {
      "key": "2024021009343190600_r5",
      "doi-asserted-by": "crossref",
      "first-page": "273",
      "DOI": "10.1016/0009-2614(87)80218-X",
      "volume": "137",
      "year": "1987",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021009343190600_r6",
      "doi-asserted-by": "crossref",
      "first-page": "4357",
      "DOI": "10.1063/1.453795",
      "volume": "88",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009343190600_r7",
      "doi-asserted-by": "crossref",
      "first-page": "3214",
      "DOI": "10.1063/1.455873",
      "volume": "90",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009343190600_r8",
      "doi-asserted-by": "crossref",
      "first-page": "291",
      "DOI": "10.1088/0031-8949/32/4/009",
      "volume": "32",
      "year": "1985",
      "journal-title": "Phys. Scr."
    },
    {
      "key": "2024021009343190600_r9",
      "doi-asserted-by": "crossref",
      "first-page": "369",
      "DOI": "10.1016/0009-2614(86)80361-X",
      "volume": "129",
      "year": "1986",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021009343190600_r10",
      "doi-asserted-by": "crossref",
      "first-page": "650",
      "DOI": "10.1063/1.438955",
      "volume": "72",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009343190600_r10a",
      "doi-asserted-by": "crossref",
      "first-page": "3265",
      "DOI": "10.1063/1.447079",
      "volume": "80",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009343190600_r11",
      "doi-asserted-by": "crossref",
      "first-page": "6013",
      "DOI": "10.1103/PhysRevA.38.6013",
      "volume": "38",
      "year": "1988",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024021009343190600_r12"
    },
    {
      "key": "2024021009343190600_r13",
      "doi-asserted-by": "crossref",
      "first-page": "369",
      "DOI": "10.1016/0022-4073(65)90072-5",
      "volume": "5",
      "year": "1965",
      "journal-title": "J. Quant. Spectrosc. Radiat. Transfer"
    },
    {
      "key": "2024021009343190600_r14",
      "doi-asserted-by": "crossref",
      "first-page": "113",
      "DOI": "10.1063/1.555546",
      "volume": "6",
      "year": "1977",
      "journal-title": "J. Phys. Chem. Ref. Data"
    },
    {
      "key": "2024021009343190600_r15",
      "doi-asserted-by": "crossref",
      "first-page": "2541",
      "DOI": "10.1063/1.446166",
      "volume": "79",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009343190600_r16",
      "doi-asserted-by": "crossref",
      "first-page": "303",
      "DOI": "10.1016/0301-0104(85)87039-7",
      "volume": "97",
      "year": "1985",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024021009343190600_r17",
      "first-page": "201",
      "volume": "69",
      "year": "1987",
      "journal-title": "Adv. Chem. Phys."
    },
    {
      "key": "2024021009343190600_r18",
      "doi-asserted-by": "crossref",
      "first-page": "385",
      "DOI": "10.1016/0301-0104(89)80061-8",
      "volume": "136",
      "year": "1989",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024021009343190600_r19",
      "doi-asserted-by": "crossref",
      "first-page": "2406",
      "DOI": "10.1063/1.447942",
      "volume": "81",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021009343190600_r20",
      "doi-asserted-by": "crossref",
      "first-page": "241",
      "DOI": "10.1016/0301-0104(78)85076-9",
      "volume": "29",
      "year": "1978",
      "journal-title": "Chem. Phys."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/92/6/3680/18985435/3680_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/92/6/3680/18985435/3680_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T11:22:23Z",
    "timestamp": 1707564143000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/92/6/3680/92898/N2-excitations-below-15-eV-by-the-multireference"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1990,
        3,
        15
      ]
    ]
  },
  "references-count": 21,
  "journal-issue": {
    "issue": "6",
    "published-print": {
      "date-parts": [
        [
          1990,
          3,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.457824",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1990,
        3,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1990,
        3,
        15
      ]
    ]
  }
}