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LiH Potential Curves and Wavefunctions for X 1Σ+, A 1Σ+, B 1Π, 3Σ+, and Π3
Abstract
Ab initio multiconfiguration self-consistent-field calculations are reported for the potential curves and electronic wave functions of the states X 1Σ+, A 1Σ+, B 1Π, 3Σ+, and Π3 of LiH. In this calculation, the outer two electrons are correlated, while the 1σ shell, essentially a K shell on Li, is left uncorrelated. The obtained dissociation energies, with the known experimental values in parentheses, are De(X 1Σ+)=2.411(2.5154) eV, De(A 1Σ+)=1.048 (1.0765) eV, De(B 1Π)=0.017 (0.035) eV and De(3Π)=0.226 eV.
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Citations
Cited by
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Ben-Nun, M., Quenneville, J., & Martínez, T. J. (2000) · The Journal of Physical Chemistry A · doi:10.1021/jp994174i · Cited by 834
THE CONSTRUCTION AND INTERPRETATION OF MCSCF WAVEFUNCTIONS
Schmidt, M. W., & Gordon, M. S. (1998) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.49.1.233 · Cited by 678
A quadratically convergent MCSCF method for the simultaneous optimization of several states
Werner, H.-J., & Meyer, W. (1981) · The Journal of Chemical Physics · doi:10.1063/1.440892 · Cited by 549
Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces
Park, J. W., Al-Saadon, R., MacLeod, M. K., Shiozaki, T., & Vlaisavljevich, B. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00496 · Cited by 155
Metadata
- Authors
- Docken, K. K., & Hinze, J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1972-12-01
- Volume
- 57
- Issue
- 11
- Pages
- 4928-4936
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1513730777
- Cited by
- 370
- References
- 0
- FWCI
- 5.98
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: LiH Potential Curves and Wavefunctions for X 1Σ+, A 1Σ+, B 1Π, 3Σ+, and Π3. https://app.cochat.ai/papers/10.1063/1.1678164
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- Docken, K. K., & Hinze, J. (1972). LiH Potential Curves and Wavefunctions for X 1Σ+, A 1Σ+, B 1Π, 3Σ+, and Π3. The Journal of Chemical Physics. https://doi.org/10.1063/1.1678164
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