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Theoretical evidence for metastable cyclic ozone

โœ Scribed by BURTON, PETER G.; HARVEY, M. DAWN


Book ID
109704668
Publisher
Nature Publishing Group
Year
1977
Tongue
English
Weight
256 KB
Volume
266
Category
Article
ISSN
0028-0836

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Theoretical investigation of the cyclic
โœ Shingkuo Shih; Robert J. Buenker; Sigrid D. Peyerimhoff ๐Ÿ“‚ Article ๐Ÿ“… 1974 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 868 KB

Ab initio SCF and CI calculations xc reported which find the cyclic conformer of czone to Iic 16 kczl/mole above the preferred (open-chain) form of this substance. Polarization functions ir! the A0 basis set are found to be quite important in this dctcrmination, strongly favorin g the cyclic species