DOI: 10.1063/1.1824881. Anharmonic vibrational properties by a fully automated second-order perturbative approach

Anharmonic vibrational properties by a fully automated second-order perturbative approach

10.1063/1.1824881

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

This paper describes the implementation of a fully automated code for the building of anharmonic force constants and their use in a second-order perturbative evaluation of vibrorotational parameters. Next, a number of test applications are discussed, which show the strengths and limits of various computational levels.

Bibliography

Barone, V. (2004). Anharmonic vibrational properties by a fully automated second-order perturbative approach. The Journal of Chemical Physics, 122(1).

Authors 1

Vincenzo Barone (first)

References 53 Referenced 1,444

10.1063/1.474210 / J. Chem. Phys. (1997)
10.1063/1.1410976 / J. Chem. Phys. (2001)
10.1002/qua.10556 / Int. J. Quantum Chem. (2003)
10.1021/ar00127a002 / Acc. Chem. Res. (1986)
{'key': '2023062610124844700_r5', 'first-page': '97', 'volume': '70', 'year': '1988', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. (1988)
10.1063/1.479452 / J. Chem. Phys. (1999)
10.1016/S0009-2614(00)00597-2 / Chem. Phys. Lett. (2000)
10.1063/1.480833 / J. Chem. Phys. (2000)
10.1021/jp025633+ / J. Phys. Chem. A (2002)
10.1063/1.1764501 / J. Chem. Phys. (2004)
10.1016/0301-0104(88)87271-9 / Chem. Phys. (1988)
10.1016/0009-2614(89)87263-X / Chem. Phys. Lett. (1989)
10.1021/j100377a038 / J. Phys. Chem. (1990)
10.1016/S0009-2614(97)00552-6 / Chem. Phys. Lett. (1997)
10.1063/1.1561045 / J. Chem. Phys. (2003)
10.1063/1.1601593 / J. Chem. Phys. (2003)
10.1063/1.1583671 / J. Chem. Phys. (2003)
10.1063/1.481881 / J. Chem. Phys. (2000)
10.1063/1.480577 / J. Chem. Phys. (2000)
10.1016/S1386-1425(02)00421-3 / Spectrochim. Acta, Part A (2003)
10.1016/j.cplett.2003.11.066 / Chem. Phys. Lett. (2004)
10.1021/jp0369589 / J. Phys. Chem. A (2004)
{'key': '2023062610124844700_r23', 'first-page': '4146', 'volume': '198', 'year': '2004', 'journal-title': 'J. Phys. Chem. A'} / J. Phys. Chem. A (2004)
10.1016/j.cplett.2004.03.024 / Chem. Phys. Lett. (2004)
10.1016/S0009-2614(03)00552-9 / Chem. Phys. Lett. (2003)
{'key': '2023062610124844700_r26'}
{'key': '2023062610124844700_r27'}
{'key': '2023062610124844700_r28'}
10.1063/1.1700219 / J. Chem. Phys. (1952)
10.1063/1.1727763 / J. Chem. Phys. (1966)
10.1063/1.1840957 / J. Chem. Phys. (1967)
10.1016/0009-2614(90)87217-F / Chem. Phys. Lett. (1990)
10.1016/0022-2852(90)90065-X / J. Mol. Spectrosc. (1990)
10.1016/0009-2614(95)00143-R / Chem. Phys. Lett. (1995)
10.1063/1.1637580 / J. Chem. Phys. (2004)
{'key': '2023062610124844700_r36', 'first-page': '1299', 'volume': '98', 'year': '1995', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1995)
10.1063/1.1459782 / J. Chem. Phys. (2002)
10.1063/1.469681 / J. Chem. Phys. (1995)
10.1016/0022-2852(64)90067-0 / J. Mol. Spectrosc. (1964)
10.1080/00268978700102031 / Mol. Phys. (1987)
{'key': '2023062610124844700_r41', 'first-page': '225', 'volume': '13', 'year': '1979', 'journal-title': 'Int. J. Quantum Chem., Quantum Chem. Symp.'} / Int. J. Quantum Chem., Quantum Chem. Symp. (1979)
10.1063/1.474047 / J. Chem. Phys. (1997)
10.1016/0009-2614(86)87048-8 / Chem. Phys. Lett. (1986)
10.1016/0009-2614(90)87217-F / Chem. Phys. Lett. (1990)
{'key': '2023062610124844700_r45'}
{'key': '2023062610124844700_r46', 'first-page': '334', 'volume': '23', 'year': '1967', 'journal-title': 'J. Mol. Spectrosc.'} / J. Mol. Spectrosc. (1967)
10.1063/1.469681 / J. Chem. Phys. (1995)
{'key': '2023062610124844700_r48', 'first-page': '331', 'volume': '248', 'year': '1996', 'journal-title': 'Chem. Phys. Lett.'} / Chem. Phys. Lett. (1996)
10.1016/0022-2852(88)90343-8 / J. Mol. Spectrosc. (1988)
10.1016/S0022-2852(68)80060-8 / J. Mol. Spectrosc. (1968)
10.1063/1.447373 / J. Chem. Phys. (1984)
10.1021/j100014a007 / J. Phys. Chem. (1995)
10.1021/cr960085f / Chem. Rev. (Washington, D.C.) (2004)

Dates

Type	When
Created	20 years, 7 months ago (Jan. 15, 2005, 10:50 a.m.)
Deposited	2 years, 2 months ago (June 26, 2023, 10:09 a.m.)
Indexed	5 days, 7 hours ago (Aug. 22, 2025, 12:46 a.m.)
Issued	20 years, 8 months ago (Dec. 14, 2004)
Published	20 years, 8 months ago (Dec. 14, 2004)
Published Online	20 years, 8 months ago (Dec. 14, 2004)
Published Print	20 years, 7 months ago (Jan. 1, 2005)

Funders 0

None

BibTeX

@article{Barone_2004, title={Anharmonic vibrational properties by a fully automated second-order perturbative approach}, volume={122}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1824881}, DOI={10.1063/1.1824881}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Barone, Vincenzo}, year={2004}, month=dec }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        22
      ]
    ],
    "date-time": "2025-08-22T04:46:31Z",
    "timestamp": 1755837991840,
    "version": "3.41.2"
  },
  "reference-count": 53,
  "publisher": "AIP Publishing",
  "issue": "1",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        2005,
        1,
        1
      ]
    ]
  },
  "abstract": "<jats:p>This paper describes the implementation of a fully automated code for the building of anharmonic force constants and their use in a second-order perturbative evaluation of vibrorotational parameters. Next, a number of test applications are discussed, which show the strengths and limits of various computational levels.</jats:p>",
  "DOI": "10.1063/1.1824881",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2005,
        1,
        15
      ]
    ],
    "date-time": "2005-01-15T15:50:06Z",
    "timestamp": 1105804206000
  },
  "update-policy": "https://doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 1444,
  "title": "Anharmonic vibrational properties by a fully automated second-order perturbative approach",
  "prefix": "10.1063",
  "volume": "122",
  "author": [
    {
      "given": "Vincenzo",
      "family": "Barone",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Laboratorio di Struttura e Dinamica Molecolare, Dipartimento di Chimica, Universit\u00e0 \u201cFederico II,\u201d Complesso Universitario Monte Sant\u2019Angelo, Via Cintia, I-80126\u2009Napoli, Italy"
        }
      ]
    }
  ],
  "member": "317",
  "published-online": {
    "date-parts": [
      [
        2004,
        12,
        14
      ]
    ]
  },
  "reference": [
    {
      "key": "2023062610124844700_r1",
      "doi-asserted-by": "crossref",
      "first-page": "10458",
      "DOI": "10.1063/1.474210",
      "volume": "107",
      "year": "1997",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r2",
      "doi-asserted-by": "crossref",
      "first-page": "8345",
      "DOI": "10.1063/1.1410976",
      "volume": "115",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r3",
      "doi-asserted-by": "crossref",
      "first-page": "245",
      "DOI": "10.1002/qua.10556",
      "volume": "93",
      "year": "2003",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "2023062610124844700_r4",
      "doi-asserted-by": "crossref",
      "first-page": "202",
      "DOI": "10.1021/ar00127a002",
      "volume": "19",
      "year": "1986",
      "journal-title": "Acc. Chem. Res."
    },
    {
      "key": "2023062610124844700_r5",
      "first-page": "97",
      "volume": "70",
      "year": "1988",
      "journal-title": "Adv. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r6",
      "doi-asserted-by": "crossref",
      "first-page": "1823",
      "DOI": "10.1063/1.479452",
      "volume": "111",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r7",
      "doi-asserted-by": "crossref",
      "first-page": "206",
      "DOI": "10.1016/S0009-2614(00)00597-2",
      "volume": "324",
      "year": "2000",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2023062610124844700_r8",
      "doi-asserted-by": "crossref",
      "first-page": "2598",
      "DOI": "10.1063/1.480833",
      "volume": "112",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r9",
      "doi-asserted-by": "crossref",
      "first-page": "8696",
      "DOI": "10.1021/jp025633+",
      "volume": "106",
      "year": "2002",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "2023062610124844700_r10",
      "doi-asserted-by": "crossref",
      "first-page": "1383",
      "DOI": "10.1063/1.1764501",
      "volume": "121",
      "year": "2004",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r11",
      "doi-asserted-by": "crossref",
      "first-page": "187",
      "DOI": "10.1016/0301-0104(88)87271-9",
      "volume": "123",
      "year": "1988",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2023062610124844700_r12",
      "doi-asserted-by": "crossref",
      "first-page": "367",
      "DOI": "10.1016/0009-2614(89)87263-X",
      "volume": "157",
      "year": "1989",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2023062610124844700_r13",
      "doi-asserted-by": "crossref",
      "first-page": "5608",
      "DOI": "10.1021/j100377a038",
      "volume": "94",
      "year": "1990",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2023062610124844700_r14",
      "doi-asserted-by": "crossref",
      "first-page": "71",
      "DOI": "10.1016/S0009-2614(97)00552-6",
      "volume": "273",
      "year": "1997",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2023062610124844700_r15",
      "doi-asserted-by": "crossref",
      "first-page": "7215",
      "DOI": "10.1063/1.1561045",
      "volume": "118",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r16",
      "doi-asserted-by": "crossref",
      "first-page": "5773",
      "DOI": "10.1063/1.1601593",
      "volume": "119",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r17",
      "doi-asserted-by": "crossref",
      "first-page": "1951",
      "DOI": "10.1063/1.1583671",
      "volume": "119",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r18",
      "doi-asserted-by": "crossref",
      "first-page": "1005",
      "DOI": "10.1063/1.481881",
      "volume": "113",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r19",
      "doi-asserted-by": "crossref",
      "first-page": "248",
      "DOI": "10.1063/1.480577",
      "volume": "112",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r20",
      "doi-asserted-by": "crossref",
      "first-page": "1881",
      "DOI": "10.1016/S1386-1425(02)00421-3",
      "volume": "59",
      "year": "2003",
      "journal-title": "Spectrochim. Acta, Part A"
    },
    {
      "key": "2023062610124844700_r21",
      "doi-asserted-by": "crossref",
      "first-page": "528",
      "DOI": "10.1016/j.cplett.2003.11.066",
      "volume": "383",
      "year": "2004",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2023062610124844700_r22",
      "doi-asserted-by": "crossref",
      "first-page": "3085",
      "DOI": "10.1021/jp0369589",
      "volume": "108",
      "year": "2004",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "2023062610124844700_r23",
      "first-page": "4146",
      "volume": "198",
      "year": "2004",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "2023062610124844700_r24",
      "doi-asserted-by": "crossref",
      "first-page": "279",
      "DOI": "10.1016/j.cplett.2004.03.024",
      "volume": "388",
      "year": "2004",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2023062610124844700_r25",
      "doi-asserted-by": "crossref",
      "first-page": "357",
      "DOI": "10.1016/S0009-2614(03)00552-9",
      "volume": "373",
      "year": "2003",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2023062610124844700_r26"
    },
    {
      "key": "2023062610124844700_r27"
    },
    {
      "key": "2023062610124844700_r28"
    },
    {
      "key": "2023062610124844700_r29",
      "doi-asserted-by": "crossref",
      "first-page": "1575",
      "DOI": "10.1063/1.1700219",
      "volume": "20",
      "year": "1952",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r30",
      "doi-asserted-by": "crossref",
      "first-page": "1360",
      "DOI": "10.1063/1.1727763",
      "volume": "45",
      "year": "1966",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r31",
      "doi-asserted-by": "crossref",
      "first-page": "1935",
      "DOI": "10.1063/1.1840957",
      "volume": "46",
      "year": "1967",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r32",
      "doi-asserted-by": "crossref",
      "first-page": "62",
      "DOI": "10.1016/0009-2614(90)87217-F",
      "volume": "172",
      "year": "1990",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2023062610124844700_r33",
      "doi-asserted-by": "crossref",
      "first-page": "278",
      "DOI": "10.1016/0022-2852(90)90065-X",
      "volume": "139",
      "year": "1990",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "2023062610124844700_r34",
      "doi-asserted-by": "crossref",
      "first-page": "286",
      "DOI": "10.1016/0009-2614(95)00143-R",
      "volume": "235",
      "year": "1995",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2023062610124844700_r35",
      "doi-asserted-by": "crossref",
      "first-page": "3059",
      "DOI": "10.1063/1.1637580",
      "volume": "120",
      "year": "2004",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r36",
      "first-page": "1299",
      "volume": "98",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r37",
      "doi-asserted-by": "crossref",
      "first-page": "6482",
      "DOI": "10.1063/1.1459782",
      "volume": "116",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r38",
      "doi-asserted-by": "crossref",
      "first-page": "2589",
      "DOI": "10.1063/1.469681",
      "volume": "103",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r39",
      "doi-asserted-by": "crossref",
      "first-page": "193",
      "DOI": "10.1016/0022-2852(64)90067-0",
      "volume": "13",
      "year": "1964",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "2023062610124844700_r40",
      "doi-asserted-by": "crossref",
      "first-page": "19",
      "DOI": "10.1080/00268978700102031",
      "volume": "62",
      "year": "1987",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2023062610124844700_r41",
      "first-page": "225",
      "volume": "13",
      "year": "1979",
      "journal-title": "Int. J. Quantum Chem., Quantum Chem. Symp."
    },
    {
      "key": "2023062610124844700_r42",
      "doi-asserted-by": "crossref",
      "first-page": "10175",
      "DOI": "10.1063/1.474047",
      "volume": "106",
      "year": "1997",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r43",
      "doi-asserted-by": "crossref",
      "first-page": "291",
      "DOI": "10.1016/0009-2614(86)87048-8",
      "volume": "124",
      "year": "1986",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2023062610124844700_r44",
      "doi-asserted-by": "crossref",
      "first-page": "62",
      "DOI": "10.1016/0009-2614(90)87217-F",
      "volume": "172",
      "year": "1990",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2023062610124844700_r45"
    },
    {
      "key": "2023062610124844700_r46",
      "first-page": "334",
      "volume": "23",
      "year": "1967",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "2023062610124844700_r47",
      "doi-asserted-by": "crossref",
      "first-page": "2589",
      "DOI": "10.1063/1.469681",
      "volume": "103",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r48",
      "first-page": "331",
      "volume": "248",
      "year": "1996",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2023062610124844700_r49",
      "doi-asserted-by": "crossref",
      "first-page": "492",
      "DOI": "10.1016/0022-2852(88)90343-8",
      "volume": "132",
      "year": "1988",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "2023062610124844700_r50",
      "doi-asserted-by": "crossref",
      "first-page": "458",
      "DOI": "10.1016/S0022-2852(68)80060-8",
      "volume": "26",
      "year": "1968",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "2023062610124844700_r51",
      "doi-asserted-by": "crossref",
      "first-page": "113",
      "DOI": "10.1063/1.447373",
      "volume": "81",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062610124844700_r52",
      "doi-asserted-by": "crossref",
      "first-page": "4912",
      "DOI": "10.1021/j100014a007",
      "volume": "99",
      "year": "1995",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2023062610124844700_r53",
      "doi-asserted-by": "crossref",
      "first-page": "1231",
      "DOI": "10.1021/cr960085f",
      "volume": "104",
      "year": "2004",
      "journal-title": "Chem. Rev. (Washington, D.C.)"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.1824881/10865389/014108_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.1824881/10865389/014108_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        6,
        26
      ]
    ],
    "date-time": "2023-06-26T14:09:18Z",
    "timestamp": 1687788558000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/122/1/014108/187520/Anharmonic-vibrational-properties-by-a-fully"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2004,
        12,
        14
      ]
    ]
  },
  "references-count": 53,
  "journal-issue": {
    "issue": "1",
    "published-print": {
      "date-parts": [
        [
          2005,
          1,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.1824881",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        2005,
        1,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        2004,
        12,
        14
      ]
    ]
  },
  "article-number": "014108"
}