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• W2923150725 startingPage "e1589007" @default.
• W2923150725 abstract "Recent work on cyclopropenylidene, c-C3H2, sought to improve on past ab initio results with a complete basis set (CBS) quartic force field method capable of predicting fundamental bands to within 5 cm−1 accuracy of gas-phase spectroscopy experiments for semirigid molecules. It was suggested that a problematic coupling between n-body correlation and 1-particle basis set effects prevented a proper application of this method for the out-of-plane bending vibrations of c-C3H2. We establish here that the actual source of this anomalous behaviour is numerical instability in the out-of-plane bending quartic force constants. It is found that the use of the normal equations to solve for the quartic force field, as well as a bending coordinate grid which is too compact, leads to errors of ca. 20 cm−1 in ν5 and ν9. Our revised analysis shows ν5 and ν9 to be 980 cm−1 and 777 cm−1, respectively." @default.
• W2923150725 created "2019-04-01" @default.
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• W2923150725 date "2019-03-22" @default.
• W2923150725 modified "2023-09-28" @default.
• W2923150725 title "Vibrational analysis of the ubiquitous interstellar molecule cyclopropenylidene (<i>c</i>-C₃H₂): the importance of numerical stability" @default.
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• W2923150725 doi "https://doi.org/10.1080/00268976.2019.1589007" @default.
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