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Accuracy of AHnequilibrium geometries by single determinant molecular orbital theory
Abstract
A simple level of ab initio molecular orbital theory with a split-valence shell basis with d-type polarization functions (6–31G*) is used to predict equilibrium geometries for the ground and some low-lying excited states of AHn molecules and cations where A is carbon, nitrogen, oxygen or fluorine. The results are shown to be close to the limit for single determinant wave functions in cases where corresponding computations with more extensive bases are available. Comparison with experimental results also shows good agreement although a systematic underestimation of bond lengths up to 3 per cent is evident. For systems where no experimental data are available, the results provide predictions of equilibrium geometry.
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Cited by
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Jeffrey, J. L., Terrett, J. A., & MacMillan, D. W. C. (2015) · Science · doi:10.1126/science.aac8555 · Cited by 594
Hsu, C.-W., Lin, C.-C., Chung, M.-W., Chi, Y., Lee, G.-H., Chou, P.-T., Chang, C.-H., & Chen, P.-Y. (2011) · Journal of the American Chemical Society · doi:10.1021/ja2026568 · Cited by 365
Gridnev, I. D., & Vorobiev, A. K. (2012) · ACS Catalysis · doi:10.1021/cs300497h · Cited by 84
Pinto, O., Sardinha, J., Vaz, P. D., Piedade, F., Calhorda, M. J., Abramovitch, R., Nazareth, N., Pinto, M., Nascimento, M. S. J., & Rauter, A. P. (2011) · Journal of Medicinal Chemistry · doi:10.1021/jm101182s · Cited by 27
Guillaume, S. M., Annunziata, L., Rosal, I. D., Iftner, C., Maron, L., Roesky, P. W., & Schmid, M. (2013) · Polymer Chemistry · doi:10.1039/c3py00056g · Cited by 25
Metadata
- Authors
- Hariharan, P. C., & Pople, J. A.
- Venue
- Molecular Physics
- Publisher
- Informa UK Limited
- Published
- 1974-01
- Volume
- 27
- Issue
- 1
- Pages
- 209-214
- ISSN
- 0026-8976 (ISSN-L)
- 1362-3028
- OpenAlex
- W2120436453
- Cited by
- 2,307
- References
- 0
- FWCI
- 4.00
- Type
- journal article
- Language
- en
- Open access
- closed
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- Hariharan, P. C., & Pople, J. A. (1974). Accuracy of AHnequilibrium geometries by single determinant molecular orbital theory. Molecular Physics. https://doi.org/10.1080/00268977400100171
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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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