The DOI matches its Crossref record; 18 of the 18 references it cites were found in a registry or an index.
PNO-CI and PNO-CEPA studies of electron correlation effects: V. Static dipole polarizabilities of small molecules
Abstract
Dipole moments and static dipole polarizabilities are calculated for neon and the molecules HF, H2O, NH3, CH4 and CO from SCF and correlated wavefunctions. The construction of appropriate gaussian-type basis sets is discussed and the convergence of the correlation contributions to the polarizability is analysed. The effect of vibrational averaging is also investigated. The polarizabilities as obtained from the coupled electron pair approximation (CEPA) with the most extended basis sets differ from experimental values by less than 1·5 per cent in all cases. The calculated polarizability anisotropies appear to be correct to about 5–15 per cent. The correlation contributions to the polarizabilities are found to vary from 3 to 12 per cent.
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Citations
Cites
Gaussian-Type Functions for Polyatomic Systems. I
Huzinaga, S. (1965) · The Journal of Chemical Physics · doi:10.1063/1.1696113 · Cited by 4,969
Tables of experimental dipole moments
McClellan, A. L. (1963) · Medical Entomology and Zoology · Cited by 1,566
Seidel, H. (1965) · Zeitschrift für Physikalische Chemie · doi:10.1524/zpch.1965.47.3_4.250 · Cited by 1,145
The Van Der Waals Forces in Gases
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Meyer, W. (1973) · The Journal of Chemical Physics · doi:10.1063/1.1679283 · Cited by 1,004
Self-citationPerturbation Theory for the Fock-Dirac Density Matrix
McWeeny, R. (1962) · Physical Review · doi:10.1103/physrev.126.1028 · Cited by 833
Meyer, W., & ROSMUS, P. (1975) · The Journal of Chemical Physics · doi:10.1063/1.431665 · Cited by 530
Self-citationIonization energies of water from PNO-CI calculations
Meyer, W. (2009) · International Journal of Quantum Chemistry · doi:10.1002/qua.560050839 · Cited by 402
Self-citationHyperfine Structure Constants of HF and DF
Muenter, J. S., & Klemperèr, W. (1970) · The Journal of Chemical Physics · doi:10.1063/1.1672903 · Cited by 329
Perturbed Hartree–Fock Theory. I. Diagrammatic Double-Perturbation Analysis
Caves, T. C., & Karplus, M. (1969) · The Journal of Chemical Physics · doi:10.1063/1.1671609 · Cited by 291
Cited by
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
Liakos, D. G., Sparta, M., Kesharwani, M. K., Martin, J. M. L., & Neese, F. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/ct501129s · Cited by 697
The Magnitude of the CH/π Interaction between Benzene and Some Model Hydrocarbons
Tsuzuki, S., Honda, K., Uchimaru, T., Mikami, M., & Tanabe, K. (2000) · Journal of the American Chemical Society · doi:10.1021/ja993972j · Cited by 537
MCSCF study of the avoided curve crossing of the two lowest 1Σ+ states of LiF
Werner, H.-J., & Meyer, W. (1981) · The Journal of Chemical Physics · doi:10.1063/1.440893 · Cited by 344
Self-citationVan Lenthe, J. H., Duijneveldt‐Van Devan Rijdt, J. G. C. M., & Van Duijneveldt, F. B. (1987) · Advances in Chemical Physics · doi:10.1002/9780470142943.ch9 · Cited by 314
Quantitative quantum chemistry
Helgaker, T., Klopper, W., & Tew, D. P. (2008) · Molecular Physics · doi:10.1080/00268970802258591 · Cited by 255
Metadata
- Authors
- Werner, H.-J., & Meyer, W.
- Venue
- Molecular Physics
- Publisher
- Informa UK Limited
- Published
- 1976-03
- Volume
- 31
- Issue
- 3
- Pages
- 855-872
- ISSN
- 0026-8976 (ISSN-L)
- 1362-3028
- OpenAlex
- W1521857819
- Cited by
- 640
- References
- 18
- FWCI
- 21.49
- Type
- journal article
- Language
- en
- Open access
- closed
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- Werner, H.-J., & Meyer, W. (1976). PNO-CI and PNO-CEPA studies of electron correlation effects: V. Static dipole polarizabilities of small molecules. Molecular Physics. https://doi.org/10.1080/00268977600100651
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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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