DOI: 10.1063/1.454402. MNDO calculations of stilbene potential energy properties relevant for the photoisomerization dynamics

MNDO calculations of stilbene potential energy properties relevant for the photoisomerization dynamics

10.1063/1.454402

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Modified neglect of differential overlap-Configuration interaction (MNDO-CI) calculations of the low-lying electronically excited states and the electronic ground state of stilbene have been performed. The dependences of the potential energy on the angle of rotation around the central ethylene bond, on the length of this bond, and on the twist angle of the two phenyl groups are explored. There is no evidence for a nonadiabatic participation of the doubly excited ‘‘phantom state’’ in the photoisomerization dynamics. Instead, the calculated properties of the singly excited 1 1B state support a mechanism with adiabatic rotation around the central ethylene bond to the perpendicular conformation, followed by internal conversion. There appears to be a small ‘‘CI-induced’’ energy barrier along this pathway which will be overcome by the combined motion in several coordinates. Therefore, a complicated activated complex structure arises.

Bibliography

Troe, J., & Weitzel, K.-M. (1988). MNDO calculations of stilbene potential energy properties relevant for the photoisomerization dynamics. The Journal of Chemical Physics, 88(11), 7030â7039.

Authors 2

J. Troe (first)
K.-M. Weitzel (additional)

References 64 Referenced 67

10.1063/1.438131 / J. Chem. Phys. (1979)
10.1016/0301-0104(80)80059-0 / Chem. Phys. (1980)
10.1016/0009-2614(83)87063-8 / Chem. Phys. Lett. (1983)
10.1063/1.445201 / J. Chem. Phys. (1983)
10.1016/0009-2614(82)87085-1 / Chem. Phys. Lett. (1982)
10.1016/0009-2614(83)80561-2 / Chem. Phys. Lett. (1983)
{'key': '2024021006092986100_r2b', 'first-page': '2330', 'volume': '81', 'year': '1984', 'journal-title': 'Chem. Phys. Lett.'} / Chem. Phys. Lett. (1984)
{'key': '2024021006092986100_r2c', 'first-page': '5493', 'volume': '78', 'year': '1983', 'journal-title': 'Chem. Phys. Lett.'} / Chem. Phys. Lett. (1983)
{'key': '2024021006092986100_r2d', 'first-page': '2181', 'volume': '81', 'year': '1984', 'journal-title': 'Chem. Phys. Lett.'} / Chem. Phys. Lett. (1984)
{'key': '2024021006092986100_r2e', 'first-page': '4685', 'volume': '81', 'year': '1984', 'journal-title': 'Chem. Phys. Lett.'} / Chem. Phys. Lett. (1984)
10.1021/j100271a018 / J. Phys. Chem. (1985)
10.1016/0009-2614(86)85145-4 / Chem. Phys. Lett. (1986)
10.1016/0009-2614(85)80905-2 / Chem. Phys. Lett. (1985)
10.1021/j100237a008 / J. Phys. Chem. (1983)
10.1021/j100408a075 / J. Phys. Chem. (1986)
10.1063/1.445699 / J. Chem. Phys. (1983)
10.1063/1.446480 / J. Chem. Phys. (1984)
10.1016/0009-2614(84)85420-2 / Chem. Phys. Lett. (1984)
10.1002/bbpc.19850890305 / Ber. Bunsenges. Phys. Chem. (1985)
10.1063/1.449811 / J. Chem. Phys. (1985)
10.1007/BF01010842 / J. Stat. Phys. (1986)
10.1016/0009-2614(85)85391-4 / Chem. Phys. Lett. (1985)
10.1016/0009-2614(85)85193-9 / Chem. Phys. Lett. (1985)
10.1002/bbpc.19850890817 / Ber. Bunsenges. Phys. Chem. (1985)
10.1007/978-3-642-47541-2_31 / Springer Proc. Phys. (1985)
{'key': '2024021006092986100_r11b'}
10.1021/j100275a002 / J. Phys. Chem. (1986)
10.1146/annurev.pc.38.100187.001115 / Annu. Rev. Phys. Chem. (1987)
10.1016/0009-2614(84)85420-2 / Chem. Phys. Lett. (1984)
10.1016/0009-2614(85)80117-2 / Chem. Phys. Lett. (1985)
{'key': '2024021006092986100_r14', 'first-page': '2065', 'volume': '82', 'year': '1986', 'journal-title': 'J. Chem. Soc. Faraday Trans. 2'} / J. Chem. Soc. Faraday Trans. 2 (1986)
10.1063/1.451806 / J. Chem. Phys. (1986)
10.1063/1.447519 / J. Chem. Phys. (1984)
10.1016/0009-2614(85)85254-4 / Chem. Phys. Lett. (1985)
10.1021/ja00507a012 / J. Am. Chem. Soc. (1979)
10.1002/bbpc.19820860307 / Ber. Bunsenges. Phys. Chem. (1982)
10.1016/0009-2614(75)80005-4 / Chem. Phys. Lett. (1975)
10.1016/0166-1280(86)87024-5 / J. Mol. Struct. (1986)
{'key': '2024021006092986100_r20a'}
10.1063/1.450452 / J. Chem. Phys. (1986)
10.1021/ja00457a004 / J. Am. Chem. Soc. (1977)
10.1002/jcc.540050509 / J. Comput. Chem. (1984)
10.1016/0009-2614(85)80306-7 / Chem. Phys. Lett. (1985)
10.1063/1.430265 / J. Chem. Phys. (1975)
10.1021/ja00398a004 / J. Am. Chem. Soc. (1981)
{'key': '2024021006092986100_r27'}
{'key': '2024021006092986100_r28', 'first-page': '1953', 'volume': '90', 'year': '1988', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. (1988)
{'key': '2024021006092986100_r29', 'first-page': '56', 'volume': '26', 'year': '1975', 'journal-title': 'J. Mol. Struct.'} / J. Mol. Struct. (1975)
10.1016/0022-2860(75)80067-6 / J. Mol. Struct. (1975)
10.1021/j100282a007 / J. Phys. Chem. (1986)
10.1021/j100295a027 / J. Phys. Chem. (1987)
10.1063/1.449765 / J. Chem. Phys. (1985)
{'key': '2024021006092986100_r34'}
10.1021/ja01318a029 / J. Am. Chem. Soc. (1934)
10.1021/ja01258a045 / J. Am. Chem. Soc. (1942)
10.1021/j100295a022 / J. Phys. Chem. (1987)
{'key': '2024021006092986100_r38'}
10.1021/jo01272a072 / J. Org. Chem. (1968)
10.1021/ja00993a066 / J. Am. Chem. Soc. (1967)
10.1016/0047-2670(84)85039-X / J. Photochem. (1984)
10.1021/j150613a014 / J. Phys. Chem. (1981)
10.1021/ja00323a014 / J. Am. Chem. Soc. (1984)
10.1016/0047-2670(86)87061-7 / J. Photochem. (1986)
10.1016/0009-2614(85)80413-9 / Chem. Phys. Lett. (1985)

Dates

Type	When
Created	23 years ago (July 26, 2002, 9:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 2:50 a.m.)
Indexed	5 months ago (March 19, 2025, 11:57 a.m.)
Issued	37 years, 2 months ago (June 1, 1988)
Published	37 years, 2 months ago (June 1, 1988)
Published Print	37 years, 2 months ago (June 1, 1988)

Funders 0

None

BibTeX

@article{Troe_1988, title={MNDO calculations of stilbene potential energy properties relevant for the photoisomerization dynamics}, volume={88}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.454402}, DOI={10.1063/1.454402}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Troe, J. and Weitzel, K.-M.}, year={1988}, month=jun, pages={7030–7039} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        3,
        19
      ]
    ],
    "date-time": "2025-03-19T15:57:22Z",
    "timestamp": 1742399842850
  },
  "reference-count": 64,
  "publisher": "AIP Publishing",
  "issue": "11",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1988,
        6,
        1
      ]
    ]
  },
  "abstract": "<jats:p>Modified neglect of differential overlap-Configuration interaction (MNDO-CI) calculations of the low-lying electronically excited states and the electronic ground state of stilbene have been performed. The dependences of the potential energy on the angle of rotation around the central ethylene bond, on the length of this bond, and on the twist angle of the two phenyl groups are explored. There is no evidence for a nonadiabatic participation of the doubly excited \u2018\u2018phantom state\u2019\u2019 in the photoisomerization dynamics. Instead, the calculated properties of the singly excited 1\u20091B state support a mechanism with adiabatic rotation around the central ethylene bond to the perpendicular conformation, followed by internal conversion. There appears to be a small \u2018\u2018CI-induced\u2019\u2019 energy barrier along this pathway which will be overcome by the combined motion in several coordinates. Therefore, a complicated activated complex structure arises.</jats:p>",
  "DOI": "10.1063/1.454402",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T13:20:05Z",
    "timestamp": 1027689605000
  },
  "page": "7030-7039",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 67,
  "title": "MNDO calculations of stilbene potential energy properties relevant for the photoisomerization dynamics",
  "prefix": "10.1063",
  "volume": "88",
  "author": [
    {
      "given": "J.",
      "family": "Troe",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Institut f\u00fcr Physikalische Chemie der Universit\u00e4t G\u022fttingen, Tammannstrasse 6, D-3400 G\u00f6ttingen, West Germany"
        }
      ]
    },
    {
      "given": "K.-M.",
      "family": "Weitzel",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Institut f\u00fcr Physikalische Chemie der Universit\u00e4t G\u022fttingen, Tammannstrasse 6, D-3400 G\u00f6ttingen, West Germany"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021006092986100_r1",
      "doi-asserted-by": "crossref",
      "first-page": "544",
      "DOI": "10.1063/1.438131",
      "volume": "71",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006092986100_r1a",
      "doi-asserted-by": "crossref",
      "first-page": "289",
      "DOI": "10.1016/0301-0104(80)80059-0",
      "volume": "48",
      "year": "1980",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024021006092986100_r1b",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1016/0009-2614(83)87063-8",
      "volume": "103",
      "year": "1983",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021006092986100_r1c",
      "doi-asserted-by": "crossref",
      "first-page": "3336",
      "DOI": "10.1063/1.445201",
      "volume": "78",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006092986100_r2",
      "doi-asserted-by": "crossref",
      "first-page": "266",
      "DOI": "10.1016/0009-2614(82)87085-1",
      "volume": "88",
      "year": "1982",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021006092986100_r2a",
      "doi-asserted-by": "crossref",
      "first-page": "295",
      "DOI": "10.1016/0009-2614(83)80561-2",
      "volume": "95",
      "year": "1983",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021006092986100_r2b",
      "first-page": "2330",
      "volume": "81",
      "year": "1984",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021006092986100_r2c",
      "first-page": "5493",
      "volume": "78",
      "year": "1983",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021006092986100_r2d",
      "first-page": "2181",
      "volume": "81",
      "year": "1984",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021006092986100_r2e",
      "first-page": "4685",
      "volume": "81",
      "year": "1984",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021006092986100_r3",
      "doi-asserted-by": "crossref",
      "first-page": "5402",
      "DOI": "10.1021/j100271a018",
      "volume": "89",
      "year": "1985",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021006092986100_r4",
      "doi-asserted-by": "crossref",
      "first-page": "5",
      "DOI": "10.1016/0009-2614(86)85145-4",
      "volume": "125",
      "year": "1986",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021006092986100_r5",
      "doi-asserted-by": "crossref",
      "first-page": "241",
      "DOI": "10.1016/0009-2614(85)80905-2",
      "volume": "114",
      "year": "1985",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021006092986100_r6",
      "doi-asserted-by": "crossref",
      "first-page": "2473",
      "DOI": "10.1021/j100237a008",
      "volume": "87",
      "year": "1983",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021006092986100_r7",
      "doi-asserted-by": "crossref",
      "first-page": "4215",
      "DOI": "10.1021/j100408a075",
      "volume": "90",
      "year": "1986",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021006092986100_r8",
      "doi-asserted-by": "crossref",
      "first-page": "5360",
      "DOI": "10.1063/1.445699",
      "volume": "79",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006092986100_r8a",
      "doi-asserted-by": "crossref",
      "first-page": "201",
      "DOI": "10.1063/1.446480",
      "volume": "80",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006092986100_r8b",
      "doi-asserted-by": "crossref",
      "first-page": "538",
      "DOI": "10.1016/0009-2614(84)85420-2",
      "volume": "109",
      "year": "1984",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021006092986100_r8c",
      "doi-asserted-by": "crossref",
      "first-page": "222",
      "DOI": "10.1002/bbpc.19850890305",
      "volume": "89",
      "year": "1985",
      "journal-title": "Ber. Bunsenges. Phys. Chem."
    },
    {
      "key": "2024021006092986100_r9",
      "doi-asserted-by": "crossref",
      "first-page": "215",
      "DOI": "10.1063/1.449811",
      "volume": "83",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006092986100_r9a",
      "doi-asserted-by": "crossref",
      "first-page": "83",
      "DOI": "10.1007/BF01010842",
      "volume": "42",
      "year": "1986",
      "journal-title": "J. Stat. Phys."
    },
    {
      "key": "2024021006092986100_r9b",
      "doi-asserted-by": "crossref",
      "first-page": "359",
      "DOI": "10.1016/0009-2614(85)85391-4",
      "volume": "118",
      "year": "1985",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021006092986100_r10",
      "doi-asserted-by": "crossref",
      "first-page": "453",
      "DOI": "10.1016/0009-2614(85)85193-9",
      "volume": "116",
      "year": "1985",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021006092986100_r11",
      "doi-asserted-by": "crossref",
      "first-page": "896",
      "DOI": "10.1002/bbpc.19850890817",
      "volume": "89",
      "year": "1985",
      "journal-title": "Ber. Bunsenges. Phys. Chem."
    },
    {
      "key": "2024021006092986100_r11a",
      "doi-asserted-by": "crossref",
      "first-page": "156",
      "DOI": "10.1007/978-3-642-47541-2_31",
      "volume": "4",
      "year": "1985",
      "journal-title": "Springer Proc. Phys."
    },
    {
      "key": "2024021006092986100_r11b"
    },
    {
      "key": "2024021006092986100_r12",
      "doi-asserted-by": "crossref",
      "first-page": "357",
      "DOI": "10.1021/j100275a002",
      "volume": "90",
      "year": "1986",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021006092986100_r12a",
      "doi-asserted-by": "crossref",
      "first-page": "163",
      "DOI": "10.1146/annurev.pc.38.100187.001115",
      "volume": "38",
      "year": "1987",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "key": "2024021006092986100_r13",
      "doi-asserted-by": "crossref",
      "first-page": "538",
      "DOI": "10.1016/0009-2614(84)85420-2",
      "volume": "109",
      "year": "1984",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021006092986100_r13a",
      "doi-asserted-by": "crossref",
      "first-page": "18",
      "DOI": "10.1016/0009-2614(85)80117-2",
      "volume": "116",
      "year": "1985",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021006092986100_r14",
      "first-page": "2065",
      "volume": "82",
      "year": "1986",
      "journal-title": "J. Chem. Soc. Faraday Trans. 2"
    },
    {
      "key": "2024021006092986100_r14a",
      "doi-asserted-by": "crossref",
      "first-page": "4341",
      "DOI": "10.1063/1.451806",
      "volume": "85",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006092986100_r15",
      "doi-asserted-by": "crossref",
      "first-page": "4685",
      "DOI": "10.1063/1.447519",
      "volume": "81",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006092986100_r16",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1016/0009-2614(85)85254-4",
      "volume": "118",
      "year": "1985",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021006092986100_r17",
      "doi-asserted-by": "crossref",
      "first-page": "3492",
      "DOI": "10.1021/ja00507a012",
      "volume": "101",
      "year": "1979",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021006092986100_r18",
      "doi-asserted-by": "crossref",
      "first-page": "209",
      "DOI": "10.1002/bbpc.19820860307",
      "volume": "86",
      "year": "1982",
      "journal-title": "Ber. Bunsenges. Phys. Chem."
    },
    {
      "key": "2024021006092986100_r19",
      "doi-asserted-by": "crossref",
      "first-page": "352",
      "DOI": "10.1016/0009-2614(75)80005-4",
      "volume": "30",
      "year": "1975",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021006092986100_r20",
      "doi-asserted-by": "crossref",
      "first-page": "185",
      "DOI": "10.1016/0166-1280(86)87024-5",
      "volume": "138",
      "year": "1986",
      "journal-title": "J. Mol. Struct."
    },
    {
      "key": "2024021006092986100_r20a"
    },
    {
      "key": "2024021006092986100_r21",
      "doi-asserted-by": "crossref",
      "first-page": "1590",
      "DOI": "10.1063/1.450452",
      "volume": "84",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006092986100_r22",
      "doi-asserted-by": "crossref",
      "first-page": "4899",
      "DOI": "10.1021/ja00457a004",
      "volume": "99",
      "year": "1977",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021006092986100_r23",
      "doi-asserted-by": "crossref",
      "first-page": "480",
      "DOI": "10.1002/jcc.540050509",
      "volume": "5",
      "year": "1984",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "2024021006092986100_r24",
      "doi-asserted-by": "crossref",
      "first-page": "583",
      "DOI": "10.1016/0009-2614(85)80306-7",
      "volume": "117",
      "year": "1985",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021006092986100_r25",
      "doi-asserted-by": "crossref",
      "first-page": "214",
      "DOI": "10.1063/1.430265",
      "volume": "62",
      "year": "1975",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006092986100_r26",
      "doi-asserted-by": "crossref",
      "first-page": "1900",
      "DOI": "10.1021/ja00398a004",
      "volume": "103",
      "year": "1981",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021006092986100_r27"
    },
    {
      "key": "2024021006092986100_r28",
      "first-page": "1953",
      "volume": "90",
      "year": "1988",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021006092986100_r29",
      "first-page": "56",
      "volume": "26",
      "year": "1975",
      "journal-title": "J. Mol. Struct."
    },
    {
      "key": "2024021006092986100_r30",
      "doi-asserted-by": "crossref",
      "first-page": "69",
      "DOI": "10.1016/0022-2860(75)80067-6",
      "volume": "26",
      "year": "1975",
      "journal-title": "J. Mol. Struct."
    },
    {
      "key": "2024021006092986100_r31",
      "doi-asserted-by": "crossref",
      "first-page": "6431",
      "DOI": "10.1021/j100282a007",
      "volume": "90",
      "year": "1986",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021006092986100_r32",
      "doi-asserted-by": "crossref",
      "first-page": "2782",
      "DOI": "10.1021/j100295a027",
      "volume": "91",
      "year": "1987",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021006092986100_r33",
      "doi-asserted-by": "crossref",
      "first-page": "5000",
      "DOI": "10.1063/1.449765",
      "volume": "83",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006092986100_r34"
    },
    {
      "key": "2024021006092986100_r35",
      "doi-asserted-by": "crossref",
      "first-page": "638",
      "DOI": "10.1021/ja01318a029",
      "volume": "56",
      "year": "1934",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021006092986100_r36",
      "doi-asserted-by": "crossref",
      "first-page": "1395",
      "DOI": "10.1021/ja01258a045",
      "volume": "64",
      "year": "1942",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021006092986100_r37",
      "doi-asserted-by": "crossref",
      "first-page": "2755",
      "DOI": "10.1021/j100295a022",
      "volume": "91",
      "year": "1987",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021006092986100_r38"
    },
    {
      "key": "2024021006092986100_r39",
      "doi-asserted-by": "crossref",
      "first-page": "3334",
      "DOI": "10.1021/jo01272a072",
      "volume": "33",
      "year": "1968",
      "journal-title": "J. Org. Chem."
    },
    {
      "key": "2024021006092986100_r40",
      "doi-asserted-by": "crossref",
      "first-page": "4545",
      "DOI": "10.1021/ja00993a066",
      "volume": "89",
      "year": "1967",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021006092986100_r41",
      "doi-asserted-by": "crossref",
      "first-page": "215",
      "DOI": "10.1016/0047-2670(84)85039-X",
      "volume": "27",
      "year": "1984",
      "journal-title": "J. Photochem."
    },
    {
      "key": "2024021006092986100_r42",
      "doi-asserted-by": "crossref",
      "first-page": "1835",
      "DOI": "10.1021/j150613a014",
      "volume": "85",
      "year": "1981",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021006092986100_r43",
      "doi-asserted-by": "crossref",
      "first-page": "3144",
      "DOI": "10.1021/ja00323a014",
      "volume": "106",
      "year": "1984",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021006092986100_r44",
      "doi-asserted-by": "crossref",
      "first-page": "289",
      "DOI": "10.1016/0047-2670(86)87061-7",
      "volume": "35",
      "year": "1986",
      "journal-title": "J. Photochem."
    },
    {
      "key": "2024021006092986100_r45",
      "doi-asserted-by": "crossref",
      "first-page": "259",
      "DOI": "10.1016/0009-2614(85)80413-9",
      "volume": "119",
      "year": "1985",
      "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/88/11/7030/18970389/7030_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/88/11/7030/18970389/7030_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T07:50:50Z",
    "timestamp": 1707551450000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/88/11/7030/220333/MNDO-calculations-of-stilbene-potential-energy"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1988,
        6,
        1
      ]
    ]
  },
  "references-count": 64,
  "journal-issue": {
    "issue": "11",
    "published-print": {
      "date-parts": [
        [
          1988,
          6,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.454402",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1988,
        6,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1988,
        6,
        1
      ]
    ]
  }
}