DOI: 10.1063/1.1712233. Approximate Self-Consistent Molecular-Orbital Theory. V. Intermediate Neglect of Differential Overlap

Approximate Self-Consistent Molecular-Orbital Theory. V. Intermediate Neglect of Differential Overlap

10.1063/1.1712233

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A new approximate self-consistent-field method for the determination of molecular orbitals for all valence electrons of a molecule is proposed. This method features neglect of differential overlap in all electron-interaction integrals except those involving one center only. The parameters involved in the calculation are generally obtained semi-empirically. The new method is known as the Intermediate Neglect of Differential Overlap (INDO) method, and may be regarded as an improvement over the CNDO method proposed in Part I, in that atomic term-level splittings and unpaired spin distributions are better accommodated. Calculations on geometries of AB2 and AB3 molecules are reported to substantiate the proposed method, and calculated unpaired spin distributions for methyl and ethyl radicals are discussed.

Bibliography

Pople, J. A., Beveridge, D. L., & Dobosh, P. A. (1967). Approximate Self-Consistent Molecular-Orbital Theory. V. Intermediate Neglect of Differential Overlap. The Journal of Chemical Physics, 47(6), 2026â2033.

Authors 3

J. A. Pople (first)
D. L. Beveridge (additional)
P. A. Dobosh (additional)

References 21 Referenced 1,403

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10.1103/RevModPhys.23.69 / Rev. Mod. Phys. (1951)
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10.1080/00268976700100091 / Mol. Phys. (1967)
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10.1063/1.1740120 / J. Chem. Phys. (1954)
10.1063/1.1704044 / J. Math. Phys. (1963)
10.1103/PhysRev.97.1509 / Phys. Rev. (1955)
10.1063/1.1724913 / J. Chem. Phys. (1964)
{'key': '2023062705372665700_r13', 'first-page': '483', 'volume': 'A263', 'year': '1961', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1961)
{'key': '2023062705372665700_r14', 'first-page': '113', 'volume': 'A78', 'year': '1961', 'journal-title': 'Proc. Phys. Soc. (London)'} / Proc. Phys. Soc. (London) (1961)
10.1063/1.1726157 / J. Chem. Phys. (1964)
{'key': '2023062705372665700_r16'}
10.1103/RevModPhys.32.305 / Rev. Mod. Phys. (1960)
10.1063/1.1744052 / J. Chem. Phys. (1958)
10.1063/1.1701415 / J. Chem. Phys. (1963)
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10.1021/ja01489a002 / J. Am. Chem. Soc. (1960)

Dates

Type	When
Created	20 years, 7 months ago (Jan. 9, 2005, 4:57 a.m.)
Deposited	2 years, 2 months ago (June 27, 2023, 1:37 a.m.)
Indexed	3 minutes ago (Sept. 3, 2025, 3:48 a.m.)
Issued	57 years, 11 months ago (Sept. 15, 1967)
Published	57 years, 11 months ago (Sept. 15, 1967)
Published Online	21 years, 4 months ago (May 3, 2004)
Published Print	57 years, 11 months ago (Sept. 15, 1967)

Funders 0

None

BibTeX

@article{Pople_1967, title={Approximate Self-Consistent Molecular-Orbital Theory. V. Intermediate Neglect of Differential Overlap}, volume={47}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1712233}, DOI={10.1063/1.1712233}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Pople, J. A. and Beveridge, D. L. and Dobosh, P. A.}, year={1967}, month=sep, pages={2026–2033} }

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