DOI: 10.1016/s0166-1280(97)00204-2. Exploring the potential energy surface for the H2 + H → H + H2 reaction with ab initio and density functional theory methods

Exploring the potential energy surface for the H2 + H → H + H2 reaction with ab initio and density functional theory methods

10.1016/s0166-1280(97)00204-2

Crossref journal-article

Elsevier BV

Journal of Molecular Structure: THEOCHEM (78)

Bibliography

Jursic, B. S. (1998). Exploring the potential energy surface for the H2 + H â H + H2 reaction with ab initio and density functional theory methods. Journal of Molecular Structure: THEOCHEM, 427(1â3), 117â121.

Authors 1

Branko S. Jursic (first)

References 75 Referenced 9

{'key': '10.1016/S0166-1280(97)00204-2_BIB1_1', 'series-title': 'Ab Initio Molecular Orbital Theory', 'author': 'Hehre', 'year': '1986'} / Ab Initio Molecular Orbital Theory by Hehre (1986)
{'key': '10.1016/S0166-1280(97)00204-2_BIB1_2', 'series-title': 'Critical Assessment of Modern Electronic Structure Methods', 'author': 'Hehre', 'year': '1995'} / Critical Assessment of Modern Electronic Structure Methods by Hehre (1995)
{'key': '10.1016/S0166-1280(97)00204-2_BIB1_3', 'series-title': 'Practical Strategies for Electronic Structures Calculations', 'author': 'Hehre', 'year': '1995'} / Practical Strategies for Electronic Structures Calculations by Hehre (1995)
{'key': '10.1016/S0166-1280(97)00204-2_BIB1_4', 'author': 'Foresman', 'year': '1993'} by Foresman (1993)
{'key': '10.1016/S0166-1280(97)00204-2_BIB1_5', 'volume': 'vol. A', 'year': '1993'} (1993)
{'key': '10.1016/S0166-1280(97)00204-2_BIB2_1', 'series-title': 'Density Functional Theory of Atoms and Molecules', 'author': 'Parr', 'year': '1989'} / Density Functional Theory of Atoms and Molecules by Parr (1989)
{'key': '10.1016/S0166-1280(97)00204-2_BIB2_2', 'series-title': 'Density Functional Theory', 'author': 'Dreizler', 'year': '1990'} / Density Functional Theory by Dreizler (1990)
{'key': '10.1016/S0166-1280(97)00204-2_BIB2_3', 'series-title': 'Density Functional Methods in Chemistry', 'year': '1991'} / Density Functional Methods in Chemistry (1991)
{'key': '10.1016/S0166-1280(97)00204-2_BIB2_4', 'series-title': 'Electronic Structure of Solids', 'year': '1991'} / Electronic Structure of Solids (1991)
{'key': '10.1016/S0166-1280(97)00204-2_BIB2_5', 'series-title': 'Modern Density Functional Theory: a tool for Chemistry', 'year': '1995'} / Modern Density Functional Theory: a tool for Chemistry (1995)
10.1002/qua.560540304 / Int. J. Quantum Chem. by Jursic (1995)
10.1002/(SICI)1097-461X(1996)57:2<213::AID-QUA7>3.0.CO;2-0 / Int. J. Quantum Chem. by Jursic (1996)
10.1002/(SICI)1097-461X(1996)58:1<41::AID-QUA5>3.0.CO;2-Y / Int. J. Quantum Chem. by Jursic (1996)
10.1016/0009-2614(95)00200-N / Chem. Phys. Lett. by Jursic (1995)
10.1016/0166-1280(95)04352-7 / J. Mol. Struct. (Theochem) by Jursic (1995)
{'key': '10.1016/S0166-1280(97)00204-2_BIB3_6', 'first-page': '25', 'volume': '389', 'author': 'Jursic', 'year': '1997', 'journal-title': 'J. Mol. Struct. (Theochem)'} / J. Mol. Struct. (Theochem) by Jursic (1997)
10.1016/0166-1280(95)04459-0 / J. Mol. Struct. (Theochem) by Jursic (1996)
10.1002/(SICI)1097-461X(1996)58:1<41::AID-QUA5>3.0.CO;2-Y / Int. J. Quantum Chem. by Jursic (1996)
10.1002/(SICI)1097-461X(1997)62:3<291::AID-QUA7>3.0.CO;2-R / Int. J. Quantum Chem. by Jursic (1997)
10.1016/0166-1280(96)04505-8 / J. Mol. Struct. (Theochem) by Jursic (1996)
10.1016/0040-4039(96)01422-0 / Tetrahedron Lett. by Jursic (1996)
10.1039/P29960000455 / J. Chem. Soc., Perkin Trans. 2 by Jursic (1996)
10.1039/p29960000697 / J. Chem. Soc., Perkin Trans. 2 by Jursic (1996)
B.S. Jursic, J. Mol. Struct. (Theochem), in press.
10.1002/(SICI)1097-461X(1997)61:1<93::AID-QUA11>3.0.CO;2-7 / Int. J. Quantum Chem. by Jursic (1997)
10.1016/S0166-1280(96)04914-7 / J. Mol. Struct. (Theochem) by Jursic (1997)
10.1002/qua.560560206 / Int. J. Quantum Chem. by Jursic (1995)
10.1016/0009-2614(95)00930-3 / Chem. Phys. Lett. by Jursic (1995)
10.1016/0166-1280(95)04332-6 / J. Mol. Struct. (Theochem) by Jursic (1995)
10.1016/0166-1280(95)04340-3 / J. Mol. Struct. (Theochem) by Jursic (1995)
10.1039/P29950001223 / J. Chem. Soc., Perkin Trans. 2 by Jursic (1995)
10.1063/1.471226 / J. Chem. Phys. by Jursic (1996)
10.1002/(SICI)1096-987X(199605)17:7<835::AID-JCC7>3.0.CO;2-T / J. Comput. Chem. by Jursic (1996)
10.1039/p29960001021 / J. Chem. Soc., Perkin Trans. 2 by Jursic (1996)
B.S. Jursic, Int. J. Quantum Chem., in press.
10.1016/S0166-1280(96)04528-9 / J. Mol. Struct. (Theochem) by Jursic (1997)
10.1016/S0009-2614(96)01317-6 / Chem. Phys. Lett. by Jursic (1997)
10.1016/0009-2614(94)87024-1 / Chem. Phys. Lett. by Johnson (1994)
10.1016/0009-2614(95)00299-J / Chem. Phys. Lett. by Baker (1995)
10.1063/1.468728 / J. Andzelm, J. Chem. Phys. by Baker (1995)
10.1039/ft9969203467 / J. Chem. Soc., Faraday Trans. 92 by Jursic (1996)
10.1016/0009-2614(96)00480-0 / Chem. Phys. Lett. by Jursic (1996)
10.1039/a603269i / J. Chem. Soc., Perkin Trans. 2 by Jursic (1997)
{'key': '10.1016/S0166-1280(97)00204-2_BIB9', 'author': 'Frisch', 'year': '1995'} by Frisch (1995)
{'key': '10.1016/S0166-1280(97)00204-2_BIB10_1', 'first-page': '69', 'volume': '22', 'author': 'Roothan', 'year': '1959', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Roothan (1959)
10.1063/1.1740120 / J. Chem. Phys. by Pople (1959)
10.1063/1.1669970 / J. Chem. Phys. by McWeeny (1968)
10.1063/1.456415 / J. Chem. Phys. by Pople (1989)
10.1063/1.458892 / J. Chem. Phys. by Curtiss (1990)
10.1063/1.460205 / J. Chem. Phys. by Curtiss (1991)
10.1063/1.464297 / J. Chem. Phys. by Curtiss (1993)
10.1103/PhysRev.46.618 / Phys. Rev. by Møller (1934)
10.1016/0009-2614(88)85250-3 / Chem. Phys. Lett. by Head-Gordon (1988)
10.1016/0009-2614(90)80029-D / Chem. Phys. Lett. by Frisch (1990)
10.1016/0009-2614(90)80030-H / Chem. Phys. Lett. by Frisch (1990)
10.1002/qua.560140109 / Int. J. Quantum Chem. by Krishnan (1978)
10.1063/1.464913 / J. Chem. Phys. by Becke (1993)
10.1103/PhysRevB.37.785 / Phys. Rev. B by Lee (1988)
10.1016/0009-2614(89)87234-3 / Chem. Phys. Lett. by Miehlich (1989)
10.1103/PhysRevB.33.8822 / Phys. Rev. B by Perdew (1986)
10.1103/PhysRevB.45.13244 / Phys. Rev. B by Perdew (1992)
10.1103/PhysRev.136.B864 / Phys. Rev. B by Hohenberg (1964)
10.1103/PhysRev.140.A1133 / Phys. Rev. A by Kohn (1965)
{'key': '10.1016/S0166-1280(97)00204-2_BIB20_3', 'article-title': 'The self-consistent field for molecular solids', 'volume': 'vol. 4', 'author': 'Slater', 'year': '1974'} / The self-consistent field for molecular solids by Slater (1974)
10.1103/PhysRevA.38.3098 / Phys. Rev. A by Becke (1988)
10.1103/PhysRevB.23.5048 / Phys. Rev. B by Perdew (1981)
10.1139/p80-159 / Can. J. Phys. by Vosko (1980)
10.1063/1.464303 / J. Chem. Phys. by Woon (1993)
10.1063/1.462569 / J. Chem. Phys. by Kendall (1992)
10.1063/1.456153 / J. Chem. Phys. by Dunning (1989)
10.1016/0166-1280(94)80184-3 / J. Mol. Struct. (Theochem) by Jursic (1994)
B.S. Jursic, J. Chem. Ed., submitted.
10.1039/fd9950000001 / Faraday Discuss. by Crutzen (1995)
10.1039/fd9950000023 / Faraday Discuss. by Atkinson (1995)
B.S. Jursic, Int. J. Quantum Chem., in press.

Dates

Type	When
Created	23 years, 1 month ago (July 25, 2002, 8:43 a.m.)
Deposited	6 years, 3 months ago (April 30, 2019, 4:28 a.m.)
Indexed	1 year, 10 months ago (Oct. 16, 2023, 4:50 p.m.)
Issued	27 years, 5 months ago (March 1, 1998)
Published	27 years, 5 months ago (March 1, 1998)
Published Print	27 years, 5 months ago (March 1, 1998)

Funders 0

None

BibTeX

@article{Jursic_1998, title={Exploring the potential energy surface for the H2 + H → H + H2 reaction with ab initio and density functional theory methods}, volume={427}, ISSN={0166-1280}, url={http://dx.doi.org/10.1016/s0166-1280(97)00204-2}, DOI={10.1016/s0166-1280(97)00204-2}, number={1–3}, journal={Journal of Molecular Structure: THEOCHEM}, publisher={Elsevier BV}, author={Jursic, Branko S.}, year={1998}, month=mar, pages={117–121} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2023,
        10,
        16
      ]
    ],
    "date-time": "2023-10-16T20:50:30Z",
    "timestamp": 1697489430972
  },
  "reference-count": 75,
  "publisher": "Elsevier BV",
  "issue": "1-3",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            1998,
            3,
            1
          ]
        ],
        "date-time": "1998-03-01T00:00:00Z",
        "timestamp": 888710400000
      },
      "content-version": "tdm",
      "delay-in-days": 0,
      "URL": "https://www.elsevier.com/tdm/userlicense/1.0/"
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        1998,
        3
      ]
    ]
  },
  "DOI": "10.1016/s0166-1280(97)00204-2",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        25
      ]
    ],
    "date-time": "2002-07-25T12:43:37Z",
    "timestamp": 1027601017000
  },
  "page": "117-121",
  "source": "Crossref",
  "is-referenced-by-count": 9,
  "title": "Exploring the potential energy surface for the H2 + H \u2192 H + H2 reaction with ab initio and density functional theory methods",
  "prefix": "10.1016",
  "volume": "427",
  "author": [
    {
      "given": "Branko S.",
      "family": "Jursic",
      "sequence": "first",
      "affiliation": []
    }
  ],
  "member": "78",
  "reference": [
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB1_1",
      "series-title": "Ab Initio Molecular Orbital Theory",
      "author": "Hehre",
      "year": "1986"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB1_2",
      "series-title": "Critical Assessment of Modern Electronic Structure Methods",
      "author": "Hehre",
      "year": "1995"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB1_3",
      "series-title": "Practical Strategies for Electronic Structures Calculations",
      "author": "Hehre",
      "year": "1995"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB1_4",
      "author": "Foresman",
      "year": "1993"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB1_5",
      "volume": "vol. A",
      "year": "1993"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB2_1",
      "series-title": "Density Functional Theory of Atoms and Molecules",
      "author": "Parr",
      "year": "1989"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB2_2",
      "series-title": "Density Functional Theory",
      "author": "Dreizler",
      "year": "1990"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB2_3",
      "series-title": "Density Functional Methods in Chemistry",
      "year": "1991"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB2_4",
      "series-title": "Electronic Structure of Solids",
      "year": "1991"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB2_5",
      "series-title": "Modern Density Functional Theory: a tool for Chemistry",
      "year": "1995"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB3_1",
      "doi-asserted-by": "crossref",
      "first-page": "161",
      "DOI": "10.1002/qua.560540304",
      "volume": "54",
      "author": "Jursic",
      "year": "1995",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB3_2",
      "doi-asserted-by": "crossref",
      "first-page": "213",
      "DOI": "10.1002/(SICI)1097-461X(1996)57:2<213::AID-QUA7>3.0.CO;2-0",
      "volume": "57",
      "author": "Jursic",
      "year": "1996",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB3_3",
      "doi-asserted-by": "crossref",
      "first-page": "41",
      "DOI": "10.1002/(SICI)1097-461X(1996)58:1<41::AID-QUA5>3.0.CO;2-Y",
      "volume": "58",
      "author": "Jursic",
      "year": "1996",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB3_4",
      "doi-asserted-by": "crossref",
      "first-page": "206",
      "DOI": "10.1016/0009-2614(95)00200-N",
      "volume": "236",
      "author": "Jursic",
      "year": "1995",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB3_5",
      "doi-asserted-by": "crossref",
      "first-page": "145",
      "DOI": "10.1016/0166-1280(95)04352-7",
      "volume": "358",
      "author": "Jursic",
      "year": "1995",
      "journal-title": "J. Mol. Struct. (Theochem)"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB3_6",
      "first-page": "25",
      "volume": "389",
      "author": "Jursic",
      "year": "1997",
      "journal-title": "J. Mol. Struct. (Theochem)"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB3_7",
      "doi-asserted-by": "crossref",
      "first-page": "47",
      "DOI": "10.1016/0166-1280(95)04459-0",
      "volume": "365",
      "author": "Jursic",
      "year": "1996",
      "journal-title": "J. Mol. Struct. (Theochem)"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB3_8",
      "doi-asserted-by": "crossref",
      "first-page": "41",
      "DOI": "10.1002/(SICI)1097-461X(1996)58:1<41::AID-QUA5>3.0.CO;2-Y",
      "volume": "58",
      "author": "Jursic",
      "year": "1996",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB4_1",
      "doi-asserted-by": "crossref",
      "first-page": "291",
      "DOI": "10.1002/(SICI)1097-461X(1997)62:3<291::AID-QUA7>3.0.CO;2-R",
      "volume": "62",
      "author": "Jursic",
      "year": "1997",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB4_2",
      "doi-asserted-by": "crossref",
      "first-page": "103",
      "DOI": "10.1016/0166-1280(96)04505-8",
      "volume": "366",
      "author": "Jursic",
      "year": "1996",
      "journal-title": "J. Mol. Struct. (Theochem)"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB4_3",
      "doi-asserted-by": "crossref",
      "first-page": "6473",
      "DOI": "10.1016/0040-4039(96)01422-0",
      "volume": "37",
      "author": "Jursic",
      "year": "1996",
      "journal-title": "Tetrahedron Lett."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB5_1",
      "doi-asserted-by": "crossref",
      "first-page": "455",
      "DOI": "10.1039/P29960000455",
      "author": "Jursic",
      "year": "1996",
      "journal-title": "J. Chem. Soc., Perkin Trans. 2"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB5_2",
      "doi-asserted-by": "crossref",
      "first-page": "697",
      "DOI": "10.1039/p29960000697",
      "author": "Jursic",
      "year": "1996",
      "journal-title": "J. Chem. Soc., Perkin Trans. 2"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB28",
      "unstructured": "B.S. Jursic, J. Mol. Struct. (Theochem), in press."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB6_1",
      "doi-asserted-by": "crossref",
      "first-page": "93",
      "DOI": "10.1002/(SICI)1097-461X(1997)61:1<93::AID-QUA11>3.0.CO;2-7",
      "volume": "61",
      "author": "Jursic",
      "year": "1997",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB6_2",
      "doi-asserted-by": "crossref",
      "first-page": "19",
      "DOI": "10.1016/S0166-1280(96)04914-7",
      "volume": "394",
      "author": "Jursic",
      "year": "1997",
      "journal-title": "J. Mol. Struct. (Theochem)"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB7_1",
      "doi-asserted-by": "crossref",
      "first-page": "115",
      "DOI": "10.1002/qua.560560206",
      "volume": "56",
      "author": "Jursic",
      "year": "1995",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB7_2",
      "doi-asserted-by": "crossref",
      "first-page": "263",
      "DOI": "10.1016/0009-2614(95)00930-3",
      "volume": "244",
      "author": "Jursic",
      "year": "1995",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB7_3",
      "doi-asserted-by": "crossref",
      "first-page": "243",
      "DOI": "10.1016/0166-1280(95)04332-6",
      "volume": "357",
      "author": "Jursic",
      "year": "1995",
      "journal-title": "J. Mol. Struct. (Theochem)"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB7_4",
      "doi-asserted-by": "crossref",
      "first-page": "139",
      "DOI": "10.1016/0166-1280(95)04340-3",
      "volume": "358",
      "author": "Jursic",
      "year": "1995",
      "journal-title": "J. Mol. Struct. (Theochem)"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB7_5",
      "doi-asserted-by": "crossref",
      "first-page": "1223",
      "DOI": "10.1039/P29950001223",
      "author": "Jursic",
      "year": "1995",
      "journal-title": "J. Chem. Soc., Perkin Trans. 2"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB7_6",
      "doi-asserted-by": "crossref",
      "first-page": "4151",
      "DOI": "10.1063/1.471226",
      "volume": "104",
      "author": "Jursic",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB7_7",
      "doi-asserted-by": "crossref",
      "first-page": "835",
      "DOI": "10.1002/(SICI)1096-987X(199605)17:7<835::AID-JCC7>3.0.CO;2-T",
      "volume": "17",
      "author": "Jursic",
      "year": "1996",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB7_8",
      "doi-asserted-by": "crossref",
      "first-page": "1021",
      "DOI": "10.1039/p29960001021",
      "author": "Jursic",
      "year": "1996",
      "journal-title": "J. Chem. Soc., Perkin Trans. 2"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB29_1",
      "unstructured": "B.S. Jursic, Int. J. Quantum Chem., in press."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB29_2",
      "doi-asserted-by": "crossref",
      "first-page": "251",
      "DOI": "10.1016/S0166-1280(96)04528-9",
      "volume": "389",
      "author": "Jursic",
      "year": "1997",
      "journal-title": "J. Mol. Struct. (Theochem)"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB29_3",
      "doi-asserted-by": "crossref",
      "first-page": "113",
      "DOI": "10.1016/S0009-2614(96)01317-6",
      "volume": "264",
      "author": "Jursic",
      "year": "1997",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB8_1",
      "doi-asserted-by": "crossref",
      "first-page": "100",
      "DOI": "10.1016/0009-2614(94)87024-1",
      "volume": "221",
      "author": "Johnson",
      "year": "1994",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB8_2",
      "doi-asserted-by": "crossref",
      "first-page": "53",
      "DOI": "10.1016/0009-2614(95)00299-J",
      "volume": "237",
      "author": "Baker",
      "year": "1995",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB8_3",
      "doi-asserted-by": "crossref",
      "first-page": "2063",
      "DOI": "10.1063/1.468728",
      "volume": "100",
      "author": "Baker",
      "year": "1995",
      "journal-title": "J. Andzelm, J. Chem. Phys."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB8_4",
      "doi-asserted-by": "crossref",
      "first-page": "3467",
      "DOI": "10.1039/ft9969203467",
      "author": "Jursic",
      "year": "1996",
      "journal-title": "J. Chem. Soc., Faraday Trans. 92"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB8_5",
      "doi-asserted-by": "crossref",
      "first-page": "603",
      "DOI": "10.1016/0009-2614(96)00480-0",
      "volume": "256",
      "author": "Jursic",
      "year": "1996",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB8_6",
      "doi-asserted-by": "crossref",
      "first-page": "637",
      "DOI": "10.1039/a603269i",
      "author": "Jursic",
      "year": "1997",
      "journal-title": "J. Chem. Soc., Perkin Trans. 2"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB9",
      "author": "Frisch",
      "year": "1995"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB10_1",
      "first-page": "69",
      "volume": "22",
      "author": "Roothan",
      "year": "1959",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB10_2",
      "doi-asserted-by": "crossref",
      "first-page": "571",
      "DOI": "10.1063/1.1740120",
      "volume": "22",
      "author": "Pople",
      "year": "1959",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB10_3",
      "doi-asserted-by": "crossref",
      "first-page": "4852",
      "DOI": "10.1063/1.1669970",
      "volume": "49",
      "author": "McWeeny",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB11_1",
      "doi-asserted-by": "crossref",
      "first-page": "5622",
      "DOI": "10.1063/1.456415",
      "volume": "90",
      "author": "Pople",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB11_2",
      "doi-asserted-by": "crossref",
      "first-page": "2537",
      "DOI": "10.1063/1.458892",
      "volume": "93",
      "author": "Curtiss",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB12",
      "doi-asserted-by": "crossref",
      "first-page": "7221",
      "DOI": "10.1063/1.460205",
      "volume": "94",
      "author": "Curtiss",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB13",
      "doi-asserted-by": "crossref",
      "first-page": "1293",
      "DOI": "10.1063/1.464297",
      "volume": "98",
      "author": "Curtiss",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB14_1",
      "doi-asserted-by": "crossref",
      "first-page": "618",
      "DOI": "10.1103/PhysRev.46.618",
      "volume": "46",
      "author": "M\u00f8ller",
      "year": "1934",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB14_2",
      "doi-asserted-by": "crossref",
      "first-page": "503",
      "DOI": "10.1016/0009-2614(88)85250-3",
      "volume": "153",
      "author": "Head-Gordon",
      "year": "1988",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB14_3",
      "doi-asserted-by": "crossref",
      "first-page": "275",
      "DOI": "10.1016/0009-2614(90)80029-D",
      "volume": "166",
      "author": "Frisch",
      "year": "1990",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB14_4",
      "doi-asserted-by": "crossref",
      "first-page": "281",
      "DOI": "10.1016/0009-2614(90)80030-H",
      "volume": "166",
      "author": "Frisch",
      "year": "1990",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB15",
      "doi-asserted-by": "crossref",
      "first-page": "91",
      "DOI": "10.1002/qua.560140109",
      "volume": "14",
      "author": "Krishnan",
      "year": "1978",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB16",
      "doi-asserted-by": "crossref",
      "first-page": "5648",
      "DOI": "10.1063/1.464913",
      "volume": "98",
      "author": "Becke",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB17_1",
      "doi-asserted-by": "crossref",
      "first-page": "785",
      "DOI": "10.1103/PhysRevB.37.785",
      "volume": "37",
      "author": "Lee",
      "year": "1988",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB17_2",
      "doi-asserted-by": "crossref",
      "first-page": "200",
      "DOI": "10.1016/0009-2614(89)87234-3",
      "volume": "157",
      "author": "Miehlich",
      "year": "1989",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB18",
      "doi-asserted-by": "crossref",
      "first-page": "8822",
      "DOI": "10.1103/PhysRevB.33.8822",
      "volume": "33",
      "author": "Perdew",
      "year": "1986",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB19",
      "doi-asserted-by": "crossref",
      "first-page": "13244",
      "DOI": "10.1103/PhysRevB.45.13244",
      "volume": "45",
      "author": "Perdew",
      "year": "1992",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB20_1",
      "doi-asserted-by": "crossref",
      "first-page": "864",
      "DOI": "10.1103/PhysRev.136.B864",
      "volume": "136",
      "author": "Hohenberg",
      "year": "1964",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB20_2",
      "doi-asserted-by": "crossref",
      "first-page": "1133",
      "DOI": "10.1103/PhysRev.140.A1133",
      "volume": "140",
      "author": "Kohn",
      "year": "1965",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB20_3",
      "article-title": "The self-consistent field for molecular solids",
      "volume": "vol. 4",
      "author": "Slater",
      "year": "1974"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB21",
      "doi-asserted-by": "crossref",
      "first-page": "3098",
      "DOI": "10.1103/PhysRevA.38.3098",
      "volume": "38",
      "author": "Becke",
      "year": "1988",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB22",
      "doi-asserted-by": "crossref",
      "first-page": "5048",
      "DOI": "10.1103/PhysRevB.23.5048",
      "volume": "23",
      "author": "Perdew",
      "year": "1981",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB23",
      "doi-asserted-by": "crossref",
      "first-page": "1200",
      "DOI": "10.1139/p80-159",
      "volume": "58",
      "author": "Vosko",
      "year": "1980",
      "journal-title": "Can. J. Phys."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB24_1",
      "doi-asserted-by": "crossref",
      "first-page": "1358",
      "DOI": "10.1063/1.464303",
      "volume": "98",
      "author": "Woon",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB24_2",
      "doi-asserted-by": "crossref",
      "first-page": "6796",
      "DOI": "10.1063/1.462569",
      "volume": "96",
      "author": "Kendall",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB24_3",
      "doi-asserted-by": "crossref",
      "first-page": "1007",
      "DOI": "10.1063/1.456153",
      "volume": "90",
      "author": "Dunning",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB25",
      "doi-asserted-by": "crossref",
      "first-page": "177",
      "DOI": "10.1016/0166-1280(94)80184-3",
      "volume": "303",
      "author": "Jursic",
      "year": "1994",
      "journal-title": "J. Mol. Struct. (Theochem)"
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB30",
      "unstructured": "B.S. Jursic, J. Chem. Ed., submitted."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB26_1",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1039/fd9950000001",
      "volume": "100",
      "author": "Crutzen",
      "year": "1995",
      "journal-title": "Faraday Discuss."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB26_2",
      "doi-asserted-by": "crossref",
      "first-page": "23",
      "DOI": "10.1039/fd9950000023",
      "volume": "100",
      "author": "Atkinson",
      "year": "1995",
      "journal-title": "Faraday Discuss."
    },
    {
      "key": "10.1016/S0166-1280(97)00204-2_BIB27",
      "unstructured": "B.S. Jursic, Int. J. Quantum Chem., in press."
    }
  ],
  "container-title": "Journal of Molecular Structure: THEOCHEM",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://api.elsevier.com/content/article/PII:S0166128097002042?httpAccept=text/xml",
      "content-type": "text/xml",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://api.elsevier.com/content/article/PII:S0166128097002042?httpAccept=text/plain",
      "content-type": "text/plain",
      "content-version": "vor",
      "intended-application": "text-mining"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2019,
        4,
        30
      ]
    ],
    "date-time": "2019-04-30T08:28:36Z",
    "timestamp": 1556612916000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://linkinghub.elsevier.com/retrieve/pii/S0166128097002042"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1998,
        3
      ]
    ]
  },
  "references-count": 75,
  "journal-issue": {
    "issue": "1-3",
    "published-print": {
      "date-parts": [
        [
          1998,
          3
        ]
      ]
    }
  },
  "alternative-id": [
    "S0166128097002042"
  ],
  "URL": "http://dx.doi.org/10.1016/S0166-1280(97)00204-2",
  "relation": {},
  "ISSN": [
    "0166-1280"
  ],
  "subject": [],
  "container-title-short": "Journal of Molecular Structure: THEOCHEM",
  "published": {
    "date-parts": [
      [
        1998,
        3
      ]
    ]
  }
}