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Ab Initio Potential Energy Surface and Vibrational−Rotational Energy Levels of X2Σ+CaOH
Abstract
The equilibrium structure and potential energy surface of calcium monohydroxide in its ground doublet state, X 2 Σ + CaOH, have been determined from large-scale ab initio calculations using the spin-restricted coupled-cluster method, RCCSD(T), with basis sets of quadruple- and quintuple-ζ quality. The vibrational−rotational energy levels of the CaOH and CaOD isotopomers were calculated using the variational method. The spectroscopic constants determined are found to be in remarkably good agreement with experimental data.
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A Density Functional with Spherical Atom Dispersion Terms
Austin, A., Petersson, G. A., Frisch, M. J., Dobek, F. J., Scalmani, G., & Throssell, K. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct300778e · Cited by 639
Papajak, E., & Truhlar, D. G. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct1005533 · Cited by 272
Suárez, D., Rayón, V. M., Díaz, N., & Valdés, H. (2011) · The Journal of Physical Chemistry A · doi:10.1021/jp205101z · Cited by 11
Metadata
- Authors
- Koput, J., & Peterson, K. A.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2002-09-17
- Volume
- 106
- Issue
- 41
- Pages
- 9595-9599
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2330918806
- Cited by
- 210
- References
- 0
- FWCI
- 3.13
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
