DOI: 10.1063/1.461185. Static hyperpolarizabilities and polarizabilities of linear polyynes

Static hyperpolarizabilities and polarizabilities of linear polyynes

10.1063/1.461185

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The dipole polarizability(α) and second dipole hyperpolarizability(γ) tensors are calculated, by finite-field methods, for the ground states of butadiyne, hexatriyne, and octatetrayne. The effects of varying one-particle basis sets and molecular geometry, and the effects of including electron correlation at the fourth-order many-body perturbation theory level, are examined for butadiyne. The hyperpolarizabilities are more sensitive to geometry changes than to electron correlation. Coupled self-consistent-field calculations on hexatriyne and octatetrayne indicate that the longitudinal components αzz and γzzzz, grow as n1.5 and n3.0, respectively, and that the mean values ᾱ and γ̄ grow as n1.2 and n2, respectively, as the chain length increases in the C2nH2 series.

Bibliography

Maroulis, G., & Thakkar, A. J. (1991). Static hyperpolarizabilities and polarizabilities of linear polyynes. The Journal of Chemical Physics, 95(12), 9060â9064.

Authors 2

George Maroulis (first)
Ajit J. Thakkar (additional)

References 35 Referenced 44

{'key': '2024021012130047800_r1'}
{'key': '2024021012130047800_r1a'}
{'key': '2024021012130047800_r1b', 'first-page': '74', 'volume': '24', 'year': '1985', 'journal-title': 'Opt. Eng.'} / Opt. Eng. (1985)
10.1063/1.435258 / J. Chem. Phys. (1977)
10.1063/1.437918 / J. Chem. Phys. (1979)
10.1103/PhysRevA.20.1179 / Phys. Rev. A (1979)
10.1063/1.444123 / J. Chem. Phys. (1982)
{'key': '2024021012130047800_r2d', 'first-page': '1573', 'volume': '38', 'year': '1988', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (1988)
10.1002/qua.560360204 / Int. J. Quantum Chem. (1989)
10.1139/v85-273 / Can. J. Chem. (1985)
10.1063/1.450965 / J. Chem. Phys. (1986)
10.1021/j100357a020 / J. Phys. Chem. (1989)
10.1016/0009-2614(90)85079-R / Chem. Phys. Lett. (1990)
10.1063/1.459512 / J. Chem. Phys. (1990)
{'key': '2024021012130047800_r8', 'first-page': '107', 'volume': '12', 'year': '1967', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. (1967)
10.1063/1.1712220 / J. Chem. Phys. (1967)
10.1080/00268977600101421 / Mol. Phys. (1976)
10.1016/0301-0104(84)85039-9 / Chem. Phys. (1984)
{'key': '2024021012130047800_r9', 'first-page': '34', 'volume': '43S', 'year': '1965', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1965)
10.1103/RevModPhys.35.506 / Rev. Mod. Phys. (1963)
10.1063/1.1671609 / J. Chem. Phys. (1969)
10.1016/0009-2614(78)85420-7 / Chem. Phys. Lett. (1978)
{'key': '2024021012130047800_r11', 'first-page': '117', 'volume': '1', 'year': '1987', 'journal-title': 'Methods Comput. Chem.'} / Methods Comput. Chem. (1987)
{'key': '2024021012130047800_r12'}
10.1016/S0065-3276(08)60040-4 / Adv. Quantum Chem. (1975)
10.1146/annurev.pc.32.100181.002043 / Annu. Rev. Phys. Chem. (1981)
{'key': '2024021012130047800_r15'}
{'key': '2024021012130047800_r15a'}
10.1063/1.1674408 / J. Chem. Phys. (1970)
10.1063/1.1696113 / J. Chem. Phys. (1965)
10.1016/0022-2860(77)87047-6 / J. Mol. Struct. (1977)
10.1139/p57-043 / Can. J. Phys. (1957)
10.1246/bcsj.44.386 / Bull. Chem. Soc. Jpn. (1971)
{'key': '2024021012130047800_r21', 'first-page': '323', 'volume': '92', 'year': '1983', 'journal-title': 'J. Mol. Struct.'} / J. Mol. Struct. (1983)
10.1016/0009-2614(91)85043-V / Chem. Phys. Lett. (1991)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 8:54 a.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 5:38 a.m.)
Issued	33 years, 8 months ago (Dec. 15, 1991)
Published	33 years, 8 months ago (Dec. 15, 1991)
Published Print	33 years, 8 months ago (Dec. 15, 1991)

Funders 0

None

BibTeX

@article{Maroulis_1991, title={Static hyperpolarizabilities and polarizabilities of linear polyynes}, volume={95}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.461185}, DOI={10.1063/1.461185}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Maroulis, George and Thakkar, Ajit J.}, year={1991}, month=dec, pages={9060–9064} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        2,
        11
      ]
    ],
    "date-time": "2024-02-11T10:38:39Z",
    "timestamp": 1707647919210
  },
  "reference-count": 35,
  "publisher": "AIP Publishing",
  "issue": "12",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1991,
        12,
        15
      ]
    ]
  },
  "abstract": "<jats:p>The dipole polarizability(\u03b1) and second dipole hyperpolarizability(\u03b3) tensors are calculated, by finite-field methods, for the ground states of butadiyne, hexatriyne, and octatetrayne. The effects of varying one-particle basis sets and molecular geometry, and the effects of including electron correlation at the fourth-order many-body perturbation theory level, are examined for butadiyne. The hyperpolarizabilities are more sensitive to geometry changes than to electron correlation. Coupled self-consistent-field calculations on hexatriyne and octatetrayne indicate that the longitudinal components \u03b1zz and \u03b3zzzz, grow as n1.5 and n3.0, respectively, and that the mean values \u1fb1 and \u03b3\u0304 grow as n1.2 and n2, respectively, as the chain length increases in the C2nH2 series.</jats:p>",
  "DOI": "10.1063/1.461185",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T12:20:17Z",
    "timestamp": 1027686017000
  },
  "page": "9060-9064",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 44,
  "title": "Static hyperpolarizabilities and polarizabilities of linear polyynes",
  "prefix": "10.1063",
  "volume": "95",
  "author": [
    {
      "given": "George",
      "family": "Maroulis",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of New Brunswick, Fredericton, New Brunswick E3B 6E2, Canada"
        }
      ]
    },
    {
      "given": "Ajit J.",
      "family": "Thakkar",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of New Brunswick, Fredericton, New Brunswick E3B 6E2, Canada"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021012130047800_r1"
    },
    {
      "key": "2024021012130047800_r1a"
    },
    {
      "key": "2024021012130047800_r1b",
      "first-page": "74",
      "volume": "24",
      "year": "1985",
      "journal-title": "Opt. Eng."
    },
    {
      "key": "2024021012130047800_r2",
      "doi-asserted-by": "crossref",
      "first-page": "2935",
      "DOI": "10.1063/1.435258",
      "volume": "67",
      "year": "1977",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012130047800_r2a",
      "doi-asserted-by": "crossref",
      "first-page": "3333",
      "DOI": "10.1063/1.437918",
      "volume": "70",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012130047800_r2b",
      "doi-asserted-by": "crossref",
      "first-page": "1179",
      "DOI": "10.1103/PhysRevA.20.1179",
      "volume": "20",
      "year": "1979",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021012130047800_r2c",
      "doi-asserted-by": "crossref",
      "first-page": "2527",
      "DOI": "10.1063/1.444123",
      "volume": "77",
      "year": "1982",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012130047800_r2d",
      "first-page": "1573",
      "volume": "38",
      "year": "1988",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021012130047800_r2e",
      "doi-asserted-by": "crossref",
      "first-page": "119",
      "DOI": "10.1002/qua.560360204",
      "volume": "36",
      "year": "1989",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "2024021012130047800_r3",
      "doi-asserted-by": "crossref",
      "first-page": "1631",
      "DOI": "10.1139/v85-273",
      "volume": "63",
      "year": "1985",
      "journal-title": "Can. J. Chem."
    },
    {
      "key": "2024021012130047800_r4",
      "doi-asserted-by": "crossref",
      "first-page": "3432",
      "DOI": "10.1063/1.450965",
      "volume": "85",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012130047800_r5",
      "doi-asserted-by": "crossref",
      "first-page": "7120",
      "DOI": "10.1021/j100357a020",
      "volume": "93",
      "year": "1989",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021012130047800_r6",
      "doi-asserted-by": "crossref",
      "first-page": "105",
      "DOI": "10.1016/0009-2614(90)85079-R",
      "volume": "167",
      "year": "1990",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021012130047800_r7",
      "doi-asserted-by": "crossref",
      "first-page": "652",
      "DOI": "10.1063/1.459512",
      "volume": "93",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012130047800_r8",
      "first-page": "107",
      "volume": "12",
      "year": "1967",
      "journal-title": "Adv. Chem. Phys."
    },
    {
      "key": "2024021012130047800_r8a",
      "doi-asserted-by": "crossref",
      "first-page": "1927",
      "DOI": "10.1063/1.1712220",
      "volume": "47",
      "year": "1967",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012130047800_r8b",
      "doi-asserted-by": "crossref",
      "first-page": "1789",
      "DOI": "10.1080/00268977600101421",
      "volume": "31",
      "year": "1976",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021012130047800_r8c",
      "doi-asserted-by": "crossref",
      "first-page": "279",
      "DOI": "10.1016/0301-0104(84)85039-9",
      "volume": "85",
      "year": "1984",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024021012130047800_r9",
      "first-page": "34",
      "volume": "43S",
      "year": "1965",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012130047800_r10",
      "doi-asserted-by": "crossref",
      "first-page": "506",
      "DOI": "10.1103/RevModPhys.35.506",
      "volume": "35",
      "year": "1963",
      "journal-title": "Rev. Mod. Phys."
    },
    {
      "key": "2024021012130047800_r10a",
      "doi-asserted-by": "crossref",
      "first-page": "3649",
      "DOI": "10.1063/1.1671609",
      "volume": "50",
      "year": "1969",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012130047800_r10b",
      "doi-asserted-by": "crossref",
      "first-page": "377",
      "DOI": "10.1016/0009-2614(78)85420-7",
      "volume": "53",
      "year": "1978",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021012130047800_r11",
      "first-page": "117",
      "volume": "1",
      "year": "1987",
      "journal-title": "Methods Comput. Chem."
    },
    {
      "key": "2024021012130047800_r12"
    },
    {
      "key": "2024021012130047800_r13",
      "doi-asserted-by": "crossref",
      "first-page": "105",
      "DOI": "10.1016/S0065-3276(08)60040-4",
      "volume": "9",
      "year": "1975",
      "journal-title": "Adv. Quantum Chem."
    },
    {
      "key": "2024021012130047800_r14",
      "doi-asserted-by": "crossref",
      "first-page": "359",
      "DOI": "10.1146/annurev.pc.32.100181.002043",
      "volume": "32",
      "year": "1981",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "key": "2024021012130047800_r15"
    },
    {
      "key": "2024021012130047800_r15a"
    },
    {
      "key": "2024021012130047800_r16",
      "doi-asserted-by": "crossref",
      "first-page": "2823",
      "DOI": "10.1063/1.1674408",
      "volume": "53",
      "year": "1970",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012130047800_r17",
      "doi-asserted-by": "crossref",
      "first-page": "1293",
      "DOI": "10.1063/1.1696113",
      "volume": "42",
      "year": "1965",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021012130047800_r18",
      "doi-asserted-by": "crossref",
      "first-page": "251",
      "DOI": "10.1016/0022-2860(77)87047-6",
      "volume": "42",
      "year": "1977",
      "journal-title": "J. Mol. Struct."
    },
    {
      "key": "2024021012130047800_r19",
      "doi-asserted-by": "crossref",
      "first-page": "373",
      "DOI": "10.1139/p57-043",
      "volume": "35",
      "year": "1957",
      "journal-title": "Can. J. Phys."
    },
    {
      "key": "2024021012130047800_r20",
      "doi-asserted-by": "crossref",
      "first-page": "386",
      "DOI": "10.1246/bcsj.44.386",
      "volume": "44",
      "year": "1971",
      "journal-title": "Bull. Chem. Soc. Jpn."
    },
    {
      "key": "2024021012130047800_r21",
      "first-page": "323",
      "volume": "92",
      "year": "1983",
      "journal-title": "J. Mol. Struct."
    },
    {
      "key": "2024021012130047800_r22",
      "doi-asserted-by": "crossref",
      "first-page": "352",
      "DOI": "10.1016/0009-2614(91)85043-V",
      "volume": "177",
      "year": "1991",
      "journal-title": "Chem. Phys. Lett."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/95/12/9060/18997019/9060_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/95/12/9060/18997019/9060_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T13:54:50Z",
    "timestamp": 1707573290000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/95/12/9060/97426/Static-hyperpolarizabilities-and-polarizabilities"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1991,
        12,
        15
      ]
    ]
  },
  "references-count": 35,
  "journal-issue": {
    "issue": "12",
    "published-print": {
      "date-parts": [
        [
          1991,
          12,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.461185",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1991,
        12,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1991,
        12,
        15
      ]
    ]
  }
}