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The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms
Abstract
A statistical analysis of the accuracy of theoretically predicted rotational constants is presented based on the data for a total of 16molecules and 97 isotopologues. Special focus is given on the treatment of electron correlation by using coupled-cluster methods up to quadruple excitations, core correlation, basis-set effects, zero-point vibrational corrections, and the electronic contribution to the rotational constants. The high accuracy achieved in the present investigation is demonstrated by the fact that at our best theoretical level, termed as CCSD(T)∕cc-pV∞Z+Δcore+ΔT+ΔQ+ΔBvib+ΔBel, the mean absolute error is 0.04% and the standard deviation is 0.07% in comparison with the available experimental data. The importance of higher excitations, core correlation, and zero-point vibrational effects is emphasized, while the electronic contribution is found to be less important.
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Cites
Coupled-cluster theory in quantum chemistry
Bartlett, R. J., & Musiał, M. (2007) · Reviews of Modern Physics · doi:10.1103/revmodphys.79.291 · Cited by 3,343
Cited by
Grimme, S., Bannwarth, C., & Shushkov, P. (2017) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b00118 · Cited by 2,022
Grimme, S., Brandenburg, J. G., Bannwarth, C., & Hansen, A. (2015) · The Journal of Chemical Physics · doi:10.1063/1.4927476 · Cited by 927
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
Helgaker, T., Coriani, S., Jørgensen, P., Kristensen, K., Olsen, J., & Ruud, K. (2012) · Chemical Reviews · doi:10.1021/cr2002239 · Cited by 694
Computational molecular spectroscopy
Barone, V., Alessandrini, S., Biczysko, M., Cheeseman, J. R., Clary, D. C., McCoy, A. B., DiRisio, R. J., Neese, F., Melosso, M., & Puzzarini, C. (2021) · Nature Reviews Methods Primers · doi:10.1038/s43586-021-00034-1 · Cited by 422
Self-citationGrimme, S., & Steinmetz, M. (2013) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp52293h · Cited by 326
Metadata
- Authors
- Puzzarini, C., Heckert, M., & Gauss, J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2008-05-21
- Volume
- 128
- Issue
- 19
- Pages
- 194108-194108
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1994455608
- Cited by
- 178
- References
- 1
- FWCI
- 4.45
- Type
- journal article
- Language
- en
- Open access
- closed
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- Puzzarini, C., Heckert, M., & Gauss, J. (2008). The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms. The Journal of Chemical Physics. https://doi.org/10.1063/1.2912941
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
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.
