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• W3103027787 endingPage "119184" @default.
• W3103027787 startingPage "119184" @default.
• W3103027787 abstract "• Quartic force fields of the highest level provide rotational constants to within, on average, 34 MHz of experiment. • Tetraatomic species with low anharmonicities can be within 20 MHz. • These same methods provide vibrational frequencies to within, on average, 5.8 cm −1 . The CcCR quartic force field (QFF) methodology is capable of computing B 0 and C 0 rotational constants to within 35 MHz (0.14%) of experiment for triatomic and larger molecules with at least two heavy atoms. Additionally, the same constants for molecules with four or more atoms agree to within 20 MHz (0.12%) of experiment for the current test set. This work also supports previous claims that the same QFF methodology can produce fundamental vibrational frequencies with a deviation less than 5.7 cm −1 from experiment. Consequently, this approach of augmenting complete basis set extrapolated energies with treatments of core electron correlation and scalar relativity produces some of the most accurate rovibrational spectroscopic data available." @default.
• W3103027787 created "2020-11-23" @default.
• W3103027787 creator A5013798920 @default.
• W3103027787 creator A5017249945 @default.
• W3103027787 creator A5054287096 @default.
• W3103027787 creator A5091168232 @default.
• W3103027787 date "2021-03-01" @default.
• W3103027787 modified "2023-10-17" @default.
• W3103027787 title "Highly-accurate quartic force fields for the prediction of anharmonic rotational constants and fundamental vibrational frequencies" @default.
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• W3103027787 doi "https://doi.org/10.1016/j.saa.2020.119184" @default.
• W3103027787 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33293226" @default.
• W3103027787 hasPublicationYear "2021" @default.
• W3103027787 type Work @default.

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