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Title
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The rotational spectrum of Roesky's ketone
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Author
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Abstract
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| The experimental rotational spectrum of 5-oxo-1,3,2,4-dithiadiazole (Roeskys ketone) has been recorded and the experimental rotational constants have been determined. The latter have been used to evaluate the performance of a large number of quantum chemical methods combined with different basis sets, by comparing the calculated with the experimental values. The results of this comparison indicate that, in general, the wave-function-based methods perform better than those from Density Functional Theory. Four of the 42 investigated method/basis set combinations prove to be the most valuable, i.e., MP4(SDQ)/(aug-)cc-pVTZ, B3PW91/cc-pV(T+d)Z and MPW1PW91/aug-cc-pVTZ, as they produce rotational constants with a root-mean-square deviation from the experimental values of only about 5 MHz. |
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Language
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Dutch
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Source (journal)
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Journal of molecular structure. - Amsterdam
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Publication
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Amsterdam
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2010
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ISSN
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0022-2860
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DOI
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10.1016/J.MOLSTRUC.2010.01.071
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Volume/pages
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978
:1/3
(2010)
, p. 147-152
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ISI
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000281083300023
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Full text (Publisher's DOI)
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