The DOI matches its Crossref record; 6 of the 6 references it cites were found in a registry or an index.
Approximate Self-Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems
Abstract
The approximate self-consistent molecular orbital theory with complete neglect of differential overlap (CNDO) presented in earlier papers has been modified in two ways. (a) Atomic matrix elements are chosen empirically using data on both atomic ionization potentials and electron affinities. (b) Certain penetration-type terms, which led to excess bonding between formally nonbonded atoms in the previous treatment, have been omitted. The new method (denoted by CNDO/2) has been applied to symmetrical triatomic (AB2) and tetratomic (AB3) molecules, for a range of bond angles. The theory leads to calculated equilibrium angles, dipole moments, and bending force constants which are in reasonable agreement with experimental values in most cases.
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Citations
Cites
Mulliken, R. S. (1934) · The Journal of Chemical Physics · doi:10.1063/1.1749394 · Cited by 1,920
Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures
Pople, J. A., Santry, D. P., & Segal, G. A. (1965) · The Journal of Chemical Physics · doi:10.1063/1.1701475 · Cited by 1,721
Self-citationSelf-Consistent Orbitals for Radicals
Pople, J. A., & Nesbet, R. K. (1954) · The Journal of Chemical Physics · doi:10.1063/1.1740120 · Cited by 1,596
Self-citationTables of experimental dipole moments
McClellan, A. L. (1963) · Medical Entomology and Zoology · Cited by 1,566
Pople, J. A., & Segal, G. A. (1965) · The Journal of Chemical Physics · doi:10.1063/1.1701476 · Cited by 1,081
Self-citationWave Functions and Potential Curves for Excited H2
Coolidge, A. S., & James, H. M. (1938) · The Journal of Chemical Physics · doi:10.1063/1.1750158 · Cited by 51
Cited by
Pople, J. A., & Gordon, M. (1967) · Journal of the American Chemical Society · doi:10.1021/ja00993a001 · Cited by 1,047
Self-citationKouba, J. E., & öhrn, Y. (1970) · The Journal of Chemical Physics · doi:10.1063/1.1673861 · Cited by 56
Metadata
- Authors
- Pople, J. A., & Segal, G. A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1966-05-01
- Volume
- 44
- Issue
- 9
- Pages
- 3289-3296
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2086124825
- Cited by
- 1,911
- References
- 6
- FWCI
- 44.83
- Type
- journal article
- Language
- en
- Open access
- closed
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- Pople, J. A., & Segal, G. A. (1966). Approximate Self-Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems. The Journal of Chemical Physics. https://doi.org/10.1063/1.1727227
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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