DOI: 10.1063/1.1673129. Molecular Orbital Studies of Hydrogen Bonds: Dimeric H2O with the Slater Minimal Basis Set

Molecular Orbital Studies of Hydrogen Bonds: Dimeric H2O with the Slater Minimal Basis Set

10.1063/1.1673129

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Ab initio LCAO–MO–SCF calculation for the dimeric H2O system is carried out with a minimal Slater basis set with exponents optimized for H2O. The most stable linear dimer is found to have an O···H distance of 1.80 Å, with the proton-acceptor molecule perpendicular to the donor molecule and bent by 54° trans with respect to the end OH bond of the donor. The stabilization energy calculated is about 6.55 kcal/mole. The changes in the length and the stretching force constant of the donor O–H bond are also discussed. A population analysis shows that the stabilization at a larger O···H distance (&gt;2.3 Å) is essentially electrostatic, while at a smaller distance, the charge transfer becomes increasingly important.

Bibliography

Morokuma, K., & Winick, J. R. (1970). Molecular Orbital Studies of Hydrogen Bonds: Dimeric H2O with the Slater Minimal Basis Set. The Journal of Chemical Physics, 52(3), 1301â1306.

Authors 2

Keiji Morokuma (first)
Jeremy R. Winick (additional)

References 15 Referenced 131

{'key': '2024020906025690800_r1', 'first-page': '209', 'volume': '3', 'year': '1966', 'journal-title': 'Advan. Quantum Chem.'} / Advan. Quantum Chem. (1966)
{'key': '2024020906025690800_r2'}
{'key': '2024020906025690800_r2a'}
10.1063/1.1732603 / J. Chem. Phys. (1962)
10.1063/1.1840458 / J. Chem. Phys. (1967)
10.1063/1.1703314 / J. Chem. Phys. (1967)
10.1063/1.1669604 / J. Chem. Phys. (1968)
{'key': '2024020906025690800_r6'}
{'key': '2024020906025690800_r6a'}
{'key': '2024020906025690800_r7'}
{'key': '2024020906025690800_r8'}
{'key': '2024020906025690800_r9'}
10.1063/1.1670367 / J. Chem. Phys. (1968)
{'key': '2024020906025690800_r11', 'first-page': '149', 'volume': '10', 'year': '1957', 'journal-title': 'Research (London)'} / Research (London) (1957)
10.1063/1.1840932 / J. Chem. Phys. (1967)

Dates

Type	When
Created	21 years, 6 months ago (Feb. 6, 2004, 2:23 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 1:28 a.m.)
Indexed	1 year ago (Aug. 2, 2024, 6:31 a.m.)
Issued	55 years, 7 months ago (Feb. 1, 1970)
Published	55 years, 7 months ago (Feb. 1, 1970)
Published Print	55 years, 7 months ago (Feb. 1, 1970)

Funders 0

None

BibTeX

@article{Morokuma_1970, title={Molecular Orbital Studies of Hydrogen Bonds: Dimeric H2O with the Slater Minimal Basis Set}, volume={52}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1673129}, DOI={10.1063/1.1673129}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Morokuma, Keiji and Winick, Jeremy R.}, year={1970}, month=feb, pages={1301–1306} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        8,
        2
      ]
    ],
    "date-time": "2024-08-02T10:31:12Z",
    "timestamp": 1722594672728
  },
  "reference-count": 15,
  "publisher": "AIP Publishing",
  "issue": "3",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1970,
        2,
        1
      ]
    ]
  },
  "abstract": "<jats:p>Ab initio LCAO\u2013MO\u2013SCF calculation for the dimeric H2O system is carried out with a minimal Slater basis set with exponents optimized for H2O. The most stable linear dimer is found to have an O\u00b7\u00b7\u00b7H distance of 1.80 \u00c5, with the proton-acceptor molecule perpendicular to the donor molecule and bent by 54\u00b0 trans with respect to the end OH bond of the donor. The stabilization energy calculated is about 6.55 kcal/mole. The changes in the length and the stretching force constant of the donor O\u2013H bond are also discussed. A population analysis shows that the stabilization at a larger O\u00b7\u00b7\u00b7H distance (&amp;gt;2.3 \u00c5) is essentially electrostatic, while at a smaller distance, the charge transfer becomes increasingly important.</jats:p>",
  "DOI": "10.1063/1.1673129",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2004,
        2,
        6
      ]
    ],
    "date-time": "2004-02-06T19:23:06Z",
    "timestamp": 1076095386000
  },
  "page": "1301-1306",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 131,
  "title": "Molecular Orbital Studies of Hydrogen Bonds: Dimeric H2O with the Slater Minimal Basis Set",
  "prefix": "10.1063",
  "volume": "52",
  "author": [
    {
      "given": "Keiji",
      "family": "Morokuma",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of Rochester, Rochester, New York 14627"
        }
      ]
    },
    {
      "given": "Jeremy R.",
      "family": "Winick",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of Rochester, Rochester, New York 14627"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020906025690800_r1",
      "first-page": "209",
      "volume": "3",
      "year": "1966",
      "journal-title": "Advan. Quantum Chem."
    },
    {
      "key": "2024020906025690800_r2"
    },
    {
      "key": "2024020906025690800_r2a"
    },
    {
      "key": "2024020906025690800_r3",
      "doi-asserted-by": "crossref",
      "first-page": "745",
      "DOI": "10.1063/1.1732603",
      "volume": "36",
      "year": "1962",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020906025690800_r4",
      "doi-asserted-by": "crossref",
      "first-page": "3851",
      "DOI": "10.1063/1.1840458",
      "volume": "46",
      "year": "1967",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020906025690800_r4a",
      "doi-asserted-by": "crossref",
      "first-page": "2323",
      "DOI": "10.1063/1.1703314",
      "volume": "47",
      "year": "1967",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020906025690800_r5",
      "doi-asserted-by": "crossref",
      "first-page": "3275",
      "DOI": "10.1063/1.1669604",
      "volume": "48",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020906025690800_r6"
    },
    {
      "key": "2024020906025690800_r6a"
    },
    {
      "key": "2024020906025690800_r7"
    },
    {
      "key": "2024020906025690800_r8"
    },
    {
      "key": "2024020906025690800_r9"
    },
    {
      "key": "2024020906025690800_r10",
      "doi-asserted-by": "crossref",
      "first-page": "2056",
      "DOI": "10.1063/1.1670367",
      "volume": "49",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020906025690800_r11",
      "first-page": "149",
      "volume": "10",
      "year": "1957",
      "journal-title": "Research (London)"
    },
    {
      "key": "2024020906025690800_r11a",
      "doi-asserted-by": "crossref",
      "first-page": "1759",
      "DOI": "10.1063/1.1840932",
      "volume": "46",
      "year": "1967",
      "journal-title": "J. Chem. Phys."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/52/3/1301/18866270/1301_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/52/3/1301/18866270/1301_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        9
      ]
    ],
    "date-time": "2024-02-09T06:28:14Z",
    "timestamp": 1707460094000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/52/3/1301/533726/Molecular-Orbital-Studies-of-Hydrogen-Bonds"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1970,
        2,
        1
      ]
    ]
  },
  "references-count": 15,
  "journal-issue": {
    "issue": "3",
    "published-print": {
      "date-parts": [
        [
          1970,
          2,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.1673129",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1970,
        2,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1970,
        2,
        1
      ]
    ]
  }
}