DOI: 10.1063/1.1671354. One-Electron Properties of Near-Hartree

One-Electron Properties of Near-Hartree–Fock Wavefunctions. II. HCHO, CO

10.1063/1.1671354

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The results of Hartree–Fock level self-consistent-field molecular orbital calculations using contracted Gaussian basis sets are reported for the ground states of the formaldehyde and carbon monoxide molecules. The best computed wavefunctions are shown to have total energies, at most, 0.05 a.u. from their Hartree–Fock limits. A large number of one-electron properties were computed from the wavefunctions. Results for the carbon monoxide molecule are in excellent agreement with the Slater basis Hartree–Fock results of Huo [J. Chem. Phys. 43, 624 (1965)]. For formaldehyde the calculated molecular properties are in good agreement with experiment. Our best estimates for several of the properties in HCHO are: dipole moment, μz = 2.82 D; quadrupole moment, θaa = 0.0056 × 10−26 esu·cm2, θbb = 0.250 × 10−26esu·cm2, θcc = − 0.256 × 10−26esu·cm2; diamagnetic shielding at the proton, σaad(H) = 92.63 ppm, σbbd(H) = 94.68 ppm, σabd(H) = 52.80 ppm, σccd(H) = 147.13 ppm, and σAvd(H) = 111.48 ppm; diamagnetic shielding at 13C, σaad(C) = 288.50 ppm, σbbd(C) = 355.34 ppm, σccd(C) = 371.60 ppm, and σAvd(C) = 338.48 ppm, diamagnetic susceptibilities, χaad = − 27.99, χbbd = − 54.19, χccd = − 61.53, and χAvd = − 47.91 emu/mole; deuteron quadrupole coupling constants, (eqQ/h)AA = 172.4 kc/sec, (eqQ/h)BB = − 87.22 kc/sec, and (eqQ/h)CC = − 85.21 kc/sec; 17O quadrupole coupling constants, (eqQ/h)aa = − 2.28 Mc/sec, (eqQ/h)bb = 12.8 Mc/sec, and (eqQ/h)cc = −10.5 Mc/sec.

Bibliography

Neumann, D. B., & Moskowitz, J. W. (1969). One-Electron Properties of Near-HartreeâFock Wavefunctions. II. HCHO, CO. The Journal of Chemical Physics, 50(5), 2216â2236.

Authors 2

D. B. Neumann (first)
J. W. Moskowitz (additional)

References 58 Referenced 153

10.1063/1.1670367 / J. Chem. Phys. (1968)
{'key': '2024020904523290100_r2', 'first-page': '301', 'volume': '32', 'year': '1960', 'journal-title': 'Rev. Mod. Phys.'} / Rev. Mod. Phys. (1960)
10.1103/RevModPhys.32.307 / Rev. Mod. Phys. (1960)
10.1063/1.1726219 / J. Chem. Phys. (1964)
10.1063/1.1727934 / J. Chem. Phys. (1966)
10.1063/1.1728027 / J. Chem. Phys. (1966)
10.1063/1.1728135 / J. Chem. Phys. (1966)
{'key': '2024020904523290100_r8'}
10.1063/1.1696786 / J. Chem. Phys. (1965)
10.1103/RevModPhys.23.69 / Rev. Mod. Phys. (1951)
{'key': '2024020904523290100_r10a', 'first-page': '541', 'volume': 'A205', 'year': '1951', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1951)
10.1007/BF02394698 / Theoret. Chim. Acta (1966)
10.1103/RevModPhys.32.461 / Rev. Mod. Phys. (1960)
{'key': '2024020904523290100_r13'}
10.1063/1.1712069 / J. Chem. Phys. (1967)
10.1063/1.1726470 / J. Chem. Phys. (1966)
10.1063/1.1696113 / J. Chem. Phys. (1965)
{'key': '2024020904523290100_r17'}
10.1063/1.1725962 / J. Chem. Phys. (1964)
10.1063/1.1696162 / J. Chem. Phys. (1965)
10.1143/JPSJ.15.2274 / J. Phys. Soc. Japan (1960)
10.1143/JPSJ.18.1174 / J. Phys. Soc. Japan (1963)
10.1364/JOSA.47.000686 / J. Opt. Soc. Am. (1957)
10.1103/RevModPhys.32.245 / Rev. Mod. Phys. (1960)
10.1063/1.1701657 / J. Chem. Phys. (1967)
10.1021/ja00953a003 / J. Am. Chem. Soc. (1966)
{'key': '2024020904523290100_r25', 'first-page': '95', 'volume': '82', 'year': '1951', 'journal-title': 'Phys. Rev.'} / Phys. Rev. (1951)
10.1103/PhysRev.83.363 / Phys. Rev. (1951)
{'key': '2024020904523290100_r25b'}
10.1063/1.1668783 / J. Chem. Phys. (1968)
10.1063/1.1744151 / J. Chem. Phys. (1958)
{'key': '2024020904523290100_r27a'}
10.1063/1.1728141 / J. Chem. Phys. (1966)
10.1103/PhysRev.109.400 / Phys. Rev. (1958)
{'key': '2024020904523290100_r30', 'first-page': '1530', 'volume': '46', 'year': '1967', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1967)
{'key': '2024020904523290100_r31', 'first-page': '313', 'volume': '1S', 'year': '1967', 'journal-title': 'Intern. J. Quantum Chem.'} / Intern. J. Quantum Chem. (1967)
{'key': '2024020904523290100_r32', 'first-page': '153', 'volume': '1S', 'year': '1967', 'journal-title': 'Intern. J. Quantum Chem.'} / Intern. J. Quantum Chem. (1967)
10.1063/1.1670368 / J. Chem. Phys. (1968)
{'key': '2024020904523290100_r34', 'first-page': '884', 'volume': '229', 'year': '1949', 'journal-title': 'Compt. Rend.'} / Compt. Rend. (1949)
10.1063/1.1696532 / J. Chem. Phys. (1965)
10.1063/1.1696734 / J. Chem. Phys. (1965)
{'key': '2024020904523290100_r37'}
10.1063/1.1725321 / J. Chem. Phys. (1964)
10.1103/PhysRev.78.699 / Phys. Rev. (1950)
{'key': '2024020904523290100_r39a', 'first-page': '509', 'volume': '49', 'year': '1961', 'journal-title': 'Am. Scientist'} / Am. Scientist (1961)
10.1103/PhysRev.94.1191 / Phys. Rev. (1954)
{'key': '2024020904523290100_r39c', 'first-page': '1', 'volume': '11', 'year': '1958', 'journal-title': 'Australian J. Phys.'} / Australian J. Phys. (1958)
{'key': '2024020904523290100_r40', 'first-page': '817', 'volume': '34', 'year': '1961', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1961)
{'key': '2024020904523290100_r41'}
10.1063/1.1728026 / J. Chem. Phys. (1966)
{'key': '2024020904523290100_r43', 'first-page': '423', 'volume': '13', 'year': '1968', 'journal-title': 'Bull. Am. Phys. Soc.'} / Bull. Am. Phys. Soc. (1968)
10.1063/1.1670402 / J. Chem. Phys. (1968)
10.1063/1.1743253 / J. Chem. Phys. (1957)
10.1063/1.1731467 / J. Chem. Phys. (1960)
{'key': '2024020904523290100_r47'}
10.1063/1.1725624 / J. Chem. Phys. (1964)
{'key': '2024020904523290100_r49', 'first-page': '11', 'volume': '9', 'year': '1964', 'journal-title': 'Bull. Am. Phys. Soc.'} / Bull. Am. Phys. Soc. (1964)
10.1103/PhysRev.128.213 / Phys. Rev. (1962)

Dates

Type	When
Created	21 years, 6 months ago (Feb. 4, 2004, 4:37 p.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 11:55 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 6:48 a.m.)
Issued	56 years, 6 months ago (March 1, 1969)
Published	56 years, 6 months ago (March 1, 1969)
Published Print	56 years, 6 months ago (March 1, 1969)

Funders 0

None

BibTeX

@article{Neumann_1969, title={One-Electron Properties of Near-Hartree–Fock Wavefunctions. II. HCHO, CO}, volume={50}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1671354}, DOI={10.1063/1.1671354}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Neumann, D. B. and Moskowitz, J. W.}, year={1969}, month=mar, pages={2216–2236} }

JSON

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  "abstract": "<jats:p>The results of Hartree\u2013Fock level self-consistent-field molecular orbital calculations using contracted Gaussian basis sets are reported for the ground states of the formaldehyde and carbon monoxide molecules. The best computed wavefunctions are shown to have total energies, at most, 0.05 a.u. from their Hartree\u2013Fock limits. A large number of one-electron properties were computed from the wavefunctions. Results for the carbon monoxide molecule are in excellent agreement with the Slater basis Hartree\u2013Fock results of Huo [J. Chem. Phys. 43, 624 (1965)]. For formaldehyde the calculated molecular properties are in good agreement with experiment. Our best estimates for several of the properties in HCHO are: dipole moment, \u03bcz\u2009=\u20092.82 D; quadrupole moment, \u03b8aa\u2009=\u20090.0056\u2009\u00d7\u200910\u221226 esu\u00b7cm2, \u03b8bb\u2009=\u20090.250\u2009\u00d7\u200910\u221226esu\u00b7cm2, \u03b8cc\u2009=\u2009\u2212\u20090.256\u2009\u00d7\u200910\u221226esu\u00b7cm2; diamagnetic shielding at the proton, \u03c3aad(H)\u2009=\u200992.63 ppm, \u03c3bbd(H)\u2009=\u200994.68 ppm, \u03c3abd(H)\u2009=\u200952.80 ppm, \u03c3ccd(H)\u2009=\u2009147.13 ppm, and \u03c3Avd(H)\u2009=\u2009111.48 ppm; diamagnetic shielding at 13C, \u03c3aad(C)\u2009=\u2009288.50 ppm, \u03c3bbd(C)\u2009=\u2009355.34 ppm, \u03c3ccd(C)\u2009=\u2009371.60 ppm, and \u03c3Avd(C)\u2009=\u2009338.48 ppm, diamagnetic susceptibilities, \u03c7aad\u2009=\u2009\u2212\u200927.99, \u03c7bbd\u2009=\u2009\u2212\u200954.19, \u03c7ccd\u2009=\u2009\u2212\u200961.53, and \u03c7Avd\u2009=\u2009\u2212\u200947.91 emu/mole; deuteron quadrupole coupling constants, (eqQ/h)AA\u2009=\u2009172.4 kc/sec, (eqQ/h)BB\u2009=\u2009\u2212\u200987.22 kc/sec, and (eqQ/h)CC\u2009=\u2009\u2212\u200985.21 kc/sec; 17O quadrupole coupling constants, (eqQ/h)aa\u2009=\u2009\u2212\u20092.28 Mc/sec, (eqQ/h)bb\u2009=\u200912.8 Mc/sec, and (eqQ/h)cc\u2009=\u2009\u221210.5 Mc/sec.</jats:p>",
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      "DOI": "10.1063/1.1727934",
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      "DOI": "10.1063/1.1728027",
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      "DOI": "10.1063/1.1728135",
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      "key": "2024020904523290100_r9",
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      "key": "2024020904523290100_r18",
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    {
      "key": "2024020904523290100_r20",
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      "first-page": "2274",
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    {
      "key": "2024020904523290100_r20a",
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      "first-page": "1174",
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      "key": "2024020904523290100_r21",
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      "first-page": "686",
      "DOI": "10.1364/JOSA.47.000686",
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      "key": "2024020904523290100_r22",
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    {
      "key": "2024020904523290100_r25",
      "first-page": "95",
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      "year": "1951",
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      "first-page": "363",
      "DOI": "10.1103/PhysRev.83.363",
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    {
      "key": "2024020904523290100_r25b"
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      "key": "2024020904523290100_r26",
      "doi-asserted-by": "crossref",
      "first-page": "1206",
      "DOI": "10.1063/1.1668783",
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      "DOI": "10.1063/1.1744151",
      "volume": "28",
      "year": "1958",
      "journal-title": "J. Chem. Phys."
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      "key": "2024020904523290100_r27a"
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      "key": "2024020904523290100_r28",
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      "first-page": "400",
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      "volume": "109",
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      "key": "2024020904523290100_r30",
      "first-page": "1530",
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      "DOI": "10.1063/1.1696734",
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      "DOI": "10.1063/1.1725321",
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      "key": "2024020904523290100_r39",
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      "first-page": "699",
      "DOI": "10.1103/PhysRev.78.699",
      "volume": "78",
      "year": "1950",
      "journal-title": "Phys. Rev."
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      "key": "2024020904523290100_r39a",
      "first-page": "509",
      "volume": "49",
      "year": "1961",
      "journal-title": "Am. Scientist"
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